3-amino-2-benzyl-4-chlorobenzoic acid

C14H12ClNO2 — CID 67906463

IUPAC3-amino-2-benzyl-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H12ClNO2/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7H,8,16H2,(H,17,18)
InChIKeyOMTCCTXQKPQZAF-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.21
Rot. Bonds3

About 3-amino-2-benzyl-4-chlorobenzoic acid

3-amino-2-benzyl-4-chlorobenzoic acid (PubChem CID 67906463) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-amino-2-benzyl-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-amino-2-benzyl-4-chlorobenzoic acid
PubChem CID67906463
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name3-amino-2-benzyl-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1Cc1ccccc1
InChIInChI=1S/C14H12ClNO2/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7H,8,16H2,(H,17,18)
InChIKeyOMTCCTXQKPQZAF-UHFFFAOYSA-N
XLogP3.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-4-chlorobenzoic acid?
The IUPAC name of 3-amino-2-benzyl-4-chlorobenzoic acid (CID 67906463) is 3-amino-2-benzyl-4-chlorobenzoic acid.
What is the SMILES notation for 3-amino-2-benzyl-4-chlorobenzoic acid?
The canonical SMILES for 3-amino-2-benzyl-4-chlorobenzoic acid is Nc1c(Cl)ccc(C(=O)O)c1Cc1ccccc1.
What is the InChIKey of 3-amino-2-benzyl-4-chlorobenzoic acid?
The InChIKey is OMTCCTXQKPQZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9/h1-7H,8,16H2,(H,17,18).
What are the key properties of 3-amino-2-benzyl-4-chlorobenzoic acid?
3-amino-2-benzyl-4-chlorobenzoic acid has a molecular weight of 261.71 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-4-chlorobenzoic acid is sourced from PubChem (CID 67906463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).