Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-propyl-
Basic information
- CAS
19143-31-8- Standard SMILES
CCCc1ccc(C(=O)O)cc1N(CCCl)CCCl- InChIKey
NJWQSJJEHFBDGA-UHFFFAOYSA-N- Molecular formula
- C14H19Cl2NO2
- Average molar mass
- 304.2 g/mol
- Monoisotopic mass
- 303.0792842
Names & identifiers
- Preferred name
- Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-propyl-
- IUPAC
- 3-[bis(2-chloroethyl)amino]-4-propylbenzoic acid
Names & synonyms
BRN 2747842BENZOIC ACID, 3-(BIS(2-CHLOROETHYL)AMINO)-4-PROPYL-19143-31-83-(Bis(2-chloroethyl)amino)-4-propylbenzoic acid3-[bis(2-chloroethyl)amino]-4-propylbenzoic acidDTXSID70172662RefChem:327162DTXCID7095153
Database identifiers
- CAS
19143-31-8- PubChem CID
- 29479
- DTXSID
DTXSID70172662- Nikkaji
- J73.876J
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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