| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 13th, 2008 | 10 | Yes |
Popular Name: N,N-dimethyl-3-azepanamine N,N-dimethyl-3-azepanamine
Find On: PubMed — Wikipedia — Google
CAS Number: 933733-52-9
None
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.67 | 4.06 | -104.33 | 3 | 2 | 2 | 21 | 144.262 | 1 | ↓ |
| Hi High (pH 8-9.5) | 0.67 | 0.2 | -0.89 | 1 | 2 | 0 | 15 | 142.246 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.67 | 1.64 | -38.2 | 2 | 2 | 1 | 20 | 143.254 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.67 | 2.7 | -31.35 | 2 | 2 | 1 | 16 | 143.254 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
Popular Name: (5R)-N1-(2-dimethylaminoethyl)-N5-methyl-N1-propyl-hexane-1,5-diamine (5R)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.41 | 6.52 | -89.27 | 3 | 3 | 2 | 24 | 245.455 | 11 | ↓ |
| Mid Mid (pH 6-8) | 2.41 | 6.84 | -80.83 | 3 | 3 | 2 | 24 | 245.455 | 11 | ↓ |
| Mid Mid (pH 6-8) | 2.41 | 8.98 | -173.98 | 4 | 3 | 3 | 25 | 246.463 | 11 | ↓ |
Popular Name: (5S)-N1-(2-dimethylaminoethyl)-N5-methyl-N1-propyl-hexane-1,5-diamine (5S)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.41 | 6.47 | -89.25 | 3 | 3 | 2 | 24 | 245.455 | 11 | ↓ |
| Mid Mid (pH 6-8) | 2.41 | 6.85 | -80.79 | 3 | 3 | 2 | 24 | 245.455 | 11 | ↓ |
| Mid Mid (pH 6-8) | 2.41 | 8.96 | -175.77 | 4 | 3 | 3 | 25 | 246.463 | 11 | ↓ |
Popular Name: (5R)-N1-(2-dimethylaminoethyl)-N5-ethyl-N1-propyl-hexane-1,5-diamine (5R)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.79 | 7.36 | -88.74 | 3 | 3 | 2 | 24 | 259.482 | 12 | ↓ |
| Mid Mid (pH 6-8) | 2.79 | 9.84 | -173.89 | 4 | 3 | 3 | 25 | 260.49 | 12 | ↓ |
| Mid Mid (pH 6-8) | 2.79 | 7.68 | -80.28 | 3 | 3 | 2 | 24 | 259.482 | 12 | ↓ |
Popular Name: (5S)-N1-(2-dimethylaminoethyl)-N5-ethyl-N1-propyl-hexane-1,5-diamine (5S)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.79 | 7.31 | -88.58 | 3 | 3 | 2 | 24 | 259.482 | 12 | ↓ |
| Mid Mid (pH 6-8) | 2.79 | 9.79 | -175.54 | 4 | 3 | 3 | 25 | 260.49 | 12 | ↓ |
| Mid Mid (pH 6-8) | 2.79 | 7.69 | -79.97 | 3 | 3 | 2 | 24 | 259.482 | 12 | ↓ |
Popular Name: (5R)-N1-(2-dimethylaminoethyl)-N1-propyl-hexane-1,5-diamine (5R)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.50 | 4.79 | -93.37 | 4 | 3 | 2 | 35 | 231.428 | 10 | ↓ |
| Mid Mid (pH 6-8) | 1.50 | 5.11 | -85.49 | 4 | 3 | 2 | 35 | 231.428 | 10 | ↓ |
| Mid Mid (pH 6-8) | 1.50 | 7.25 | -177.61 | 5 | 3 | 3 | 37 | 232.436 | 10 | ↓ |
Popular Name: (5S)-N1-(2-dimethylaminoethyl)-N1-propyl-hexane-1,5-diamine (5S)-N1-(2-dimethylaminoethyl)-N…
| 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 (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.50 | 4.77 | -93.8 | 4 | 3 | 2 | 35 | 231.428 | 10 | ↓ |
| Mid Mid (pH 6-8) | 1.50 | 5.11 | -85.23 | 4 | 3 | 2 | 35 | 231.428 | 10 | ↓ |
| Mid Mid (pH 6-8) | 1.50 | 7.22 | -179.78 | 5 | 3 | 3 | 37 | 232.436 | 10 | ↓ |
