(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid

C11H12N2O3 — CID 155104878

IUPAC(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
SMILESNCc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+
InChIKeyUPNVVHJDZIODAS-SNAWJCMRSA-N
MW220.23 g/mol
LogP0.72
Rot. Bonds4

About (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 155104878) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
PubChem CID155104878
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
SMILESNCc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIInChI=1S/C11H12N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+
InChIKeyUPNVVHJDZIODAS-SNAWJCMRSA-N
XLogP0.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic 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

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
CID 754037
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
CID 173448558
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
4-[3-(aminomethyl)phenyl]but-2-enoic acid
CID 174653226
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid (CID 155104878) is (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid is NCc1cccc(NC(=O)/C=C/C(=O)O)c1.
What is the InChIKey of (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is UPNVVHJDZIODAS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-7-8-2-1-3-9(6-8)13-10(14)4-5-11(15)16/h1-6H,7,12H2,(H,13,14)(H,15,16)/b5-4+.
What are the key properties of (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 155104878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).