2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid

C14H17NO2 — CID 107112344

IUPAC2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid
SMILESC=CCN(c1c(C)cccc1C(=O)O)C1CC1
InChIInChI=1S/C14H17NO2/c1-3-9-15(11-7-8-11)13-10(2)5-4-6-12(13)14(16)17/h3-6,11H,1,7-9H2,2H3,(H,16,17)
InChIKeyBEFCENHTKJLWAW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.85
Rot. Bonds5

About 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid

2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid (PubChem CID 107112344) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid
PubChem CID107112344
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid
SMILESC=CCN(c1c(C)cccc1C(=O)O)C1CC1
InChIInChI=1S/C14H17NO2/c1-3-9-15(11-7-8-11)13-10(2)5-4-6-12(13)14(16)17/h3-6,11H,1,7-9H2,2H3,(H,16,17)
InChIKeyBEFCENHTKJLWAW-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic 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

Enfenamic Acid
CID 31635
N-acetylanthranilic acid
CID 6971
Methyl N,N-dimethylanthranilate
CID 82336
N-(2-carboxyphenyl)glycine
CID 69161
2-((4-(Dimethylamino)phenyl)diazenyl)benzoic acid
CID 10303
2-(Methylamino)benzoic acid
CID 67069
2-Amino-3-methylbenzoic acid
CID 78101
N-(2-Methoxyacetate)-N-(2-carboxy-6-methylphenyl)-alanine (Mixture of Diastereomers)
CID 117065479
2-(Dimethylamino)benzoic acid
CID 69118
Benzoic acid, 2-((acetylmethyl)amino)-
CID 793024
2-((2-Hydroxyethyl)amino)benzoic acid
CID 117636
Benzoic acid, 2-(ethylamino)-
CID 66642

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid (CID 107112344) is 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid is C=CCN(c1c(C)cccc1C(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid?
The InChIKey is BEFCENHTKJLWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-9-15(11-7-8-11)13-10(2)5-4-6-12(13)14(16)17/h3-6,11H,1,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid?
2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid has a molecular weight of 231.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(prop-2-enyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 107112344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).