4-[3-(aminomethyl)anilino]-4-oxobutanoic acid

C11H14N2O3 — CID 110481799

IUPAC4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
SMILESNCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-3,6H,4-5,7,12H2,(H,13,14)(H,15,16)
InChIKeyOWVTVPIJSBZEMM-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.95
Rot. Bonds5

About 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid

4-[3-(aminomethyl)anilino]-4-oxobutanoic acid (PubChem CID 110481799) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
PubChem CID110481799
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
SMILESNCc1cccc(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-3,6H,4-5,7,12H2,(H,13,14)(H,15,16)
InChIKeyOWVTVPIJSBZEMM-UHFFFAOYSA-N
XLogP0.95
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(aminomethyl)phenyl]-3-methylsulfanylpropanamide
CID 63254387
N-[3-(aminomethyl)phenyl]pent-4-enamide
CID 63254423
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
2-[3-(aminomethyl)phenyl]-N-phenylacetamide
CID 154574877
N-[3-(aminomethyl)phenyl]-2-methylsulfanylacetamide
CID 63254431
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
N-[3-(aminomethyl)phenyl]-2-phenoxyacetamide
CID 16781265
N-[3-(aminomethyl)phenyl]-3-(2-methylphenyl)propanamide
CID 62365496
N-[3-(aminomethyl)phenyl]-3-[[2-(dimethylamino)-2-oxoethyl]-methylamino]propanamide
CID 43374708
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
N-[3-(aminomethyl)phenyl]-2-(diethylamino)acetamide
CID 16779439

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid (CID 110481799) is 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid is NCc1cccc(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid?
The InChIKey is OWVTVPIJSBZEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-3,6H,4-5,7,12H2,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid?
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 110481799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).