4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid | SBID = 2010 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 40.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 229.3 | ||
| Sum Formula: | C14H19Cl2NO2 | ||
| M / g/mol: | 304.2 | ||
| Complexity: | 250.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
- Preferred Abbreviation: chlorambucil
- IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
- CAS: 305-03-3
- CID: 2708
- InChiKey: JCKYGMPEJWAADB-UHFFFAOYSA-N
- InChi: InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
- CanoSmiles: C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl
- IsoSmiles: C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl
