4-(Benzylamino)benzoic acid
Basic information
- CAS
61439-54-1- Standard SMILES
O=C(O)c1ccc(NCc2ccccc2)cc1- InChIKey
NYNAMTQEBMCHNG-UHFFFAOYSA-N- Molecular formula
- C14H13NO2
- Average molar mass
- 227.26 g/mol
- Monoisotopic mass
- 227.09462866
Names & identifiers
- Preferred name
- 4-(Benzylamino)benzoic acid
- IUPAC
- 4-(benzylamino)benzoic acid
- English name
- 4-(benzylamino)benzoic acid
- Molecular formula
- C14H13NO2
- Molecular weight
- 227.26
Names & synonyms
4-(benzylamino)benzoic acid61439-54-14-[(phenylmethyl)amino]benzoic acid4-Benzylamino-benzoic acidCHEMBL32051p-Benzylaminobenzoic AcidN-Benzyl-4-carboxyanilineCambridge id 7098077N-benzyl-p-aminobenzoic acidSCHEMBL1446643DTXSID40357444NYNAMTQEBMCHNG-UHFFFAOYSA-N
Show more names
Benzoic acid, 4-[(phenylmethyl)amino]-
BDBM50013779STK076546AKOS002622878CS-0360147SR-01000251143SR-01000251143-1S1G
Database identifiers
- CAS
61439-54-1- PubChem CID
- 853546
- DTXSID
DTXSID40357444- ChEMBL
CHEMBL32051- EC Number
- 121-561-9
- Nikkaji
- J2.457.905K
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 49.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 241
Experimental & physicochemical properties
LogP2.44
Physicochemical properties
- Melting point
- 158 °C · 158 °C
- Boiling point
- 416.3 · 416.3±28.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- 4.75 · 4.75±0.10(Predicted)
Related reactions
7 records
Compound notes
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