4-acetamido-3-(aminomethyl)benzoic acid

C10H12N2O3 — CID 19359198

IUPAC4-acetamido-3-(aminomethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CN
InChIInChI=1S/C10H12N2O3/c1-6(13)12-9-3-2-7(10(14)15)4-8(9)5-11/h2-4H,5,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyOSBOWLKUEUBDOZ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.80
Rot. Bonds3

About 4-acetamido-3-(aminomethyl)benzoic acid

4-acetamido-3-(aminomethyl)benzoic acid (PubChem CID 19359198) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-acetamido-3-(aminomethyl)benzoic acid.

Molecular Properties

Compound Name4-acetamido-3-(aminomethyl)benzoic acid
PubChem CID19359198
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-acetamido-3-(aminomethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CN
InChIInChI=1S/C10H12N2O3/c1-6(13)12-9-3-2-7(10(14)15)4-8(9)5-11/h2-4H,5,11H2,1H3,(H,12,13)(H,14,15)
InChIKeyOSBOWLKUEUBDOZ-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-diacetamidobenzoic acid
CID 2735923
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
3-(aminomethyl)-4-(carboxymethyl)benzoic acid
CID 171318180
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 82546270
1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
CID 168756210
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166
N-[2-(aminomethyl)-4-methylphenyl]-2-methylpropanamide
CID 82507184
4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbenzoic acid
CID 60851394
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
N-[2-(aminomethyl)-4-chlorophenyl]propanamide
CID 66877518

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(aminomethyl)benzoic acid?
The IUPAC name of 4-acetamido-3-(aminomethyl)benzoic acid (CID 19359198) is 4-acetamido-3-(aminomethyl)benzoic acid.
What is the SMILES notation for 4-acetamido-3-(aminomethyl)benzoic acid?
The canonical SMILES for 4-acetamido-3-(aminomethyl)benzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1CN.
What is the InChIKey of 4-acetamido-3-(aminomethyl)benzoic acid?
The InChIKey is OSBOWLKUEUBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6(13)12-9-3-2-7(10(14)15)4-8(9)5-11/h2-4H,5,11H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-acetamido-3-(aminomethyl)benzoic acid?
4-acetamido-3-(aminomethyl)benzoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(aminomethyl)benzoic acid is sourced from PubChem (CID 19359198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).