3-(aminomethyl)-4-chlorobenzoic acid

C8H8ClNO2 — CID 19044177

IUPAC3-(aminomethyl)-4-chlorobenzoic acid
SMILESNCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H8ClNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4,10H2,(H,11,12)
InChIKeyNNWXKXCUGXBRHC-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.50
Rot. Bonds2

About 3-(aminomethyl)-4-chlorobenzoic acid

3-(aminomethyl)-4-chlorobenzoic acid (PubChem CID 19044177) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-chlorobenzoic acid
PubChem CID19044177
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name3-(aminomethyl)-4-chlorobenzoic acid
SMILESNCc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C8H8ClNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4,10H2,(H,11,12)
InChIKeyNNWXKXCUGXBRHC-UHFFFAOYSA-N
XLogP1.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(aminomethyl)-4-chlorobenzoic acid (CID 19044177) is 3-(aminomethyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(aminomethyl)-4-chlorobenzoic acid is NCc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chlorobenzoic acid?
The InChIKey is NNWXKXCUGXBRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-7-2-1-5(8(11)12)3-6(7)4-10/h1-3H,4,10H2,(H,11,12).
What are the key properties of 3-(aminomethyl)-4-chlorobenzoic acid?
3-(aminomethyl)-4-chlorobenzoic acid has a molecular weight of 185.61 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chlorobenzoic acid is sourced from PubChem (CID 19044177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).