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Quick Search ZINC ID or SMILES

Synonyms (5)
Vendors (7)
Annotations (1)
Representations (2)
Notes (3)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (9)

ZINC20086572

20086572

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
November 16^th, 2008	19	Yes

Popular Name: benzyl[(4-propoxyphenyl)methyl]amine benzyl[(4-propoxyphenyl)methyl]a…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1042551-88-1 , 1158513-52-0

Other Names:

benzenemethanamine, N-(phenylmethyl)-4-propoxy-

benzyl[(4-propoxyphenyl)methyl]amine hydrochloride

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

PubChem
- 28611809

Vendors

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	9.27	-45.64	2	2	1	26	256.369	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	7.85	-4.13	1	2	0	21	255.361	7	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
MP	219 - 221	Enamine Building Blocks
MP	219...221	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Analogs ( Draw Identity 99% 90% 80% 70% )

Zinc Item 21810702

Zinc Item 21810702

Analogs

20925184

Popular Name: N-[(4-chlorophenyl)methyl]-1-(4-propoxyphenyl)methanamine N-[(4-chlorophenyl)methyl]-1-(4-…

Find On: PubMed — Wikipedia — Google

Vendors

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	9.79	-50.75	2	2	1	26	290.814	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.38	-4.52	1	2	0	21	289.806	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC21810702

Zinc Item 21818529

Zinc Item 21818529

Analogs

32120649
20090598

Popular Name: 1-(4-butoxyphenyl)-N-[(2-fluorophenyl)methyl]methanamine 1-(4-butoxyphenyl)-N-[(2-fluorop…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	10.1	-43	2	2	1	26	288.386	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.68	-5.85	1	2	0	21	287.378	8	↓ MOL2 SDF SMILES Flexibase

More about ZINC21818529

Zinc Item 32117888

Zinc Item 32117888

Analogs

19738007

Popular Name: benzenemethanamine, 4-(2-methylpropoxy)-N-(phenylmethyl)- benzenemethanamine, 4-(2-methylp…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	9.97	-45.3	2	2	1	26	270.396	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.56	-4.06	1	2	0	21	269.388	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC32117888

Zinc Item 32129538

Zinc Item 32129538

Analogs

20552181

Popular Name: benzenemethanamine, N-[(4-methylphenyl)methyl]-4-(2-methylpropoxy)- benzenemethanamine, N-[(4-methyl…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.52	10.64	-45.25	2	2	1	26	284.423	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.23	-4.23	1	2	0	21	283.415	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC32129538

Zinc Item 34657571

Zinc Item 34657571

Analogs

19738007

Popular Name: benzenemethanamine, N-ethyl-4-(2-methylpropoxy)- benzenemethanamine, N-ethyl-4-(2…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.05	6.98	-39.2	2	2	1	26	208.325	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34657571

Zinc Item 34836322

Zinc Item 34836322

Analogs

20085502

Popular Name: 3-[4-[(isopropylamino)methyl]phenoxy]propan-1-ol 3-[4-[(isopropylamino)methyl]phe…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	3.48	-41.08	3	3	1	46	224.324	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836322

Zinc Item 34836325

Zinc Item 34836325

Analogs

20084219

Popular Name: 3-[4-(propylaminomethyl)phenoxy]propan-1-ol 3-[4-(propylaminomethyl)phenoxy]…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.07	3.7	-43.48	3	3	1	46	224.324	8	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836325

Zinc Item 34836327

Zinc Item 34836327

Analogs

20084515

Popular Name: 3-[4-(ethylaminomethyl)phenoxy]propan-1-ol 3-[4-(ethylaminomethyl)phenoxy]p…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.57	2.94	-42.6	3	3	1	46	210.297	7	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836327

Zinc Item 34836330

Zinc Item 34836330

Analogs

19776907

Popular Name: 3-[4-(methylaminomethyl)phenoxy]propan-1-ol 3-[4-(methylaminomethyl)phenoxy]…

Find On: PubMed — Wikipedia — Google

Vendors

Draw Identity 99% 90% 80% 70%

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	2.09	-43.38	3	3	1	46	196.27	6	↓ MOL2 SDF SMILES Flexibase

More about ZINC34836330

Synonyms (5)
Vendors (7)
Annotations (1)
Representations (2)
Notes (3)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (9)