3-(3-methylbut-2-enylamino)benzoic acid

C12H15NO2 — CID 25107134

IUPAC3-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyMPUIQNQMSFNYRF-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.76
Rot. Bonds4

About 3-(3-methylbut-2-enylamino)benzoic acid

3-(3-methylbut-2-enylamino)benzoic acid (PubChem CID 25107134) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(3-methylbut-2-enylamino)benzoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enylamino)benzoic acid
PubChem CID25107134
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(3-methylbut-2-enylamino)benzoic acid
SMILESCC(C)=CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15)
InChIKeyMPUIQNQMSFNYRF-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methylbut-2-enylamino)benzoic 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

3-(3-methylbut-2-enylamino)phenol
CID 130657504
[3-(3-methylbut-2-enylamino)phenyl]methanol
CID 131065051
3-[[(Z)-4-methylimino-4-phenylbut-2-enyl]amino]benzoic acid
CID 174185311
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
3-(2-phenylethylamino)benzoic acid
CID 43139401

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enylamino)benzoic acid?
The IUPAC name of 3-(3-methylbut-2-enylamino)benzoic acid (CID 25107134) is 3-(3-methylbut-2-enylamino)benzoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enylamino)benzoic acid?
The canonical SMILES for 3-(3-methylbut-2-enylamino)benzoic acid is CC(C)=CCNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-methylbut-2-enylamino)benzoic acid?
The InChIKey is MPUIQNQMSFNYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h3-6,8,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylbut-2-enylamino)benzoic acid?
3-(3-methylbut-2-enylamino)benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enylamino)benzoic acid is sourced from PubChem (CID 25107134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).