4-(3-aminophenyl)benzoic acid;hydrochloride

C13H12ClNO2 — CID 2756354

IUPAC4-(3-aminophenyl)benzoic acid;hydrochloride
SMILESCl.Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H11NO2.ClH/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16;/h1-8H,14H2,(H,15,16);1H
InChIKeyLVPYSYKARFHQEW-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.06
Rot. Bonds2

About 4-(3-aminophenyl)benzoic acid;hydrochloride

4-(3-aminophenyl)benzoic acid;hydrochloride (PubChem CID 2756354) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-(3-aminophenyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(3-aminophenyl)benzoic acid;hydrochloride
PubChem CID2756354
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name4-(3-aminophenyl)benzoic acid;hydrochloride
SMILESCl.Nc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C13H11NO2.ClH/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16;/h1-8H,14H2,(H,15,16);1H
InChIKeyLVPYSYKARFHQEW-UHFFFAOYSA-N
XLogP3.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.06
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

3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
4-(3-aminophenyl)-2-hydroxybenzoic acid
CID 53224908
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
3-aminobenzoic acid;azane
CID 159954068
boric acid;3-phenylaniline
CID 175929728
4-[3-(2-aminoacetyl)phenyl]benzoic acid
CID 170860911
[4-(3-aminophenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 91665654
potassium;hydride;4-phenylbenzoic acid
CID 173045180
sodium;hydride;4-phenylbenzoic acid
CID 173392993

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(3-aminophenyl)benzoic acid;hydrochloride (CID 2756354) is 4-(3-aminophenyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(3-aminophenyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(3-aminophenyl)benzoic acid;hydrochloride is Cl.Nc1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-(3-aminophenyl)benzoic acid;hydrochloride?
The InChIKey is LVPYSYKARFHQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.ClH/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16;/h1-8H,14H2,(H,15,16);1H.
What are the key properties of 4-(3-aminophenyl)benzoic acid;hydrochloride?
4-(3-aminophenyl)benzoic acid;hydrochloride has a molecular weight of 249.70 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)benzoic acid;hydrochloride is sourced from PubChem (CID 2756354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).