4-(benzylamino)benzoic acid

C14H13NO2 — CID 853546

IUPAC4-(benzylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChIKeyNYNAMTQEBMCHNG-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.00
Rot. Bonds4

About 4-(benzylamino)benzoic acid

4-(benzylamino)benzoic acid (PubChem CID 853546) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-(benzylamino)benzoic acid.

Molecular Properties

Compound Name4-(benzylamino)benzoic acid
PubChem CID853546
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-(benzylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChIKeyNYNAMTQEBMCHNG-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)benzoic acid?
The IUPAC name of 4-(benzylamino)benzoic acid (CID 853546) is 4-(benzylamino)benzoic acid.
What is the SMILES notation for 4-(benzylamino)benzoic acid?
The canonical SMILES for 4-(benzylamino)benzoic acid is O=C(O)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of 4-(benzylamino)benzoic acid?
The InChIKey is NYNAMTQEBMCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17).
What are the key properties of 4-(benzylamino)benzoic acid?
4-(benzylamino)benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)benzoic acid is sourced from PubChem (CID 853546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).