4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane

C15H26N2O3 — CID 156872566

IUPAC4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane
SMILESCC.CC.COc1cc(C(=O)O)cc(/C=C(/C)N)c1N
InChIInChI=1S/C11H14N2O3.2C2H6/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13;2*1-2/h3-5H,12-13H2,1-2H3,(H,14,15);2*1-2H3/b6-3-;;
InChIKeyPEIYOLMRWHKWNY-OBEZLJEISA-N
MW282.38 g/mol
LogP3.35
Rot. Bonds3

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane

4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane (PubChem CID 156872566) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane.

Molecular Properties

Compound Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane
PubChem CID156872566
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane
SMILESCC.CC.COc1cc(C(=O)O)cc(/C=C(/C)N)c1N
InChIInChI=1S/C11H14N2O3.2C2H6/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13;2*1-2/h3-5H,12-13H2,1-2H3,(H,14,15);2*1-2H3/b6-3-;;
InChIKeyPEIYOLMRWHKWNY-OBEZLJEISA-N
XLogP3.35
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane 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

4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
CID 169264781
4-amino-3-methoxy-5-sulfanylbenzoic acid
CID 23091979
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
3-formyl-5-methoxy-4-trimethylsilyloxybenzoic acid
CID 167740684
3-(2-aminophenyl)-4,5-dimethoxybenzoic acid
CID 82038920
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
CID 131859893
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
3,4-dibromo-5-methoxybenzoic acid
CID 171002426

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane?
The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane (CID 156872566) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane.
What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane?
The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane is CC.CC.COc1cc(C(=O)O)cc(/C=C(/C)N)c1N.
What is the InChIKey of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane?
The InChIKey is PEIYOLMRWHKWNY-OBEZLJEISA-N. The full InChI is InChI=1S/C11H14N2O3.2C2H6/c1-6(12)3-7-4-8(11(14)15)5-9(16-2)10(7)13;2*1-2/h3-5H,12-13H2,1-2H3,(H,14,15);2*1-2H3/b6-3-;;.
What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane?
4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane has a molecular weight of 282.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane is sourced from PubChem (CID 156872566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).