3-(benzylamino)-4-chlorobenzoic acid

C14H12ClNO2 — CID 17058919

IUPAC3-(benzylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccccc2)c1
InChIInChI=1S/C14H12ClNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyGWIIFWIAMWILDD-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.65
Rot. Bonds4

About 3-(benzylamino)-4-chlorobenzoic acid

3-(benzylamino)-4-chlorobenzoic acid (PubChem CID 17058919) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-(benzylamino)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(benzylamino)-4-chlorobenzoic acid
PubChem CID17058919
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name3-(benzylamino)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccccc2)c1
InChIInChI=1S/C14H12ClNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyGWIIFWIAMWILDD-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-chlorobenzoic acid?
The IUPAC name of 3-(benzylamino)-4-chlorobenzoic acid (CID 17058919) is 3-(benzylamino)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(benzylamino)-4-chlorobenzoic acid?
The canonical SMILES for 3-(benzylamino)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)-4-chlorobenzoic acid?
The InChIKey is GWIIFWIAMWILDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18).
What are the key properties of 3-(benzylamino)-4-chlorobenzoic acid?
3-(benzylamino)-4-chlorobenzoic acid has a molecular weight of 261.71 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-chlorobenzoic acid is sourced from PubChem (CID 17058919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).