2-amino-5-benzylbenzoic acid

C14H13NO2 — CID 23538086

IUPAC2-amino-5-benzylbenzoic acid
SMILESNc1ccc(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H13NO2/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)
InChIKeyCKRCMQDNWIAUAZ-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-5-benzylbenzoic acid

2-amino-5-benzylbenzoic acid (PubChem CID 23538086) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-amino-5-benzylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-benzylbenzoic acid
PubChem CID23538086
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-amino-5-benzylbenzoic acid
SMILESNc1ccc(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C14H13NO2/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17)
InChIKeyCKRCMQDNWIAUAZ-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-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
zinc bis(4-benzyl-2-carboxyphenolate)
CID 70522720
4-benzyl-2-chlorobenzoic acid
CID 150746352
2-[(4-amino-3-hydroxyphenyl)methyl]benzoic acid
CID 175137098
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[(2-amino-5-benzylphenyl)diselanyl]-4-benzylaniline
CID 10052449
2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
CID 25051400
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
CID 90988017
5-benzyl-2-chloroaniline
CID 39243776
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-benzylbenzoic acid?
The IUPAC name of 2-amino-5-benzylbenzoic acid (CID 23538086) is 2-amino-5-benzylbenzoic acid.
What is the SMILES notation for 2-amino-5-benzylbenzoic acid?
The canonical SMILES for 2-amino-5-benzylbenzoic acid is Nc1ccc(Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-benzylbenzoic acid?
The InChIKey is CKRCMQDNWIAUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-13-7-6-11(9-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-7,9H,8,15H2,(H,16,17).
What are the key properties of 2-amino-5-benzylbenzoic acid?
2-amino-5-benzylbenzoic 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 2-amino-5-benzylbenzoic acid is sourced from PubChem (CID 23538086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).