4-[(2-aminophenyl)methyl]benzoic acid

C14H13NO2 — CID 22360767

IUPAC4-[(2-aminophenyl)methyl]benzoic acid
SMILESNc1ccccc1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c15-13-4-2-1-3-12(13)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeySCUKCMVTXGYWBU-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.56
Rot. Bonds3

About 4-[(2-aminophenyl)methyl]benzoic acid

4-[(2-aminophenyl)methyl]benzoic acid (PubChem CID 22360767) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]benzoic acid
PubChem CID22360767
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-[(2-aminophenyl)methyl]benzoic acid
SMILESNc1ccccc1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H13NO2/c15-13-4-2-1-3-12(13)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKeySCUKCMVTXGYWBU-UHFFFAOYSA-N
XLogP2.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
acetic acid;2-benzylaniline
CID 174872932
3,5-diamino-4-[(2-aminophenyl)methyl]benzoic acid
CID 151921237
2-benzylaniline;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174408593
[4-[(2-aminophenyl)methyl]phenyl]urea
CID 139902177
methanamine;2-[(4-phenylphenyl)methyl]aniline
CID 144956661
2-[(4-ethylphenyl)methyl]aniline
CID 11572028
2-methylaniline;terephthalic acid
CID 174605990
2-[(4-chlorophenyl)methyl]aniline
CID 18412139
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]benzoic acid?
The IUPAC name of 4-[(2-aminophenyl)methyl]benzoic acid (CID 22360767) is 4-[(2-aminophenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-aminophenyl)methyl]benzoic acid is Nc1ccccc1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-aminophenyl)methyl]benzoic acid?
The InChIKey is SCUKCMVTXGYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-13-4-2-1-3-12(13)9-10-5-7-11(8-6-10)14(16)17/h1-8H,9,15H2,(H,16,17).
What are the key properties of 4-[(2-aminophenyl)methyl]benzoic acid?
4-[(2-aminophenyl)methyl]benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]benzoic acid is sourced from PubChem (CID 22360767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).