3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid

C14H20ClNO2 — CID 82318030

IUPAC3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-4-9-16(10-11(2)14(17)18)13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAMSRWTGHABQFHT-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.67
Rot. Bonds7

About 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid

3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid (PubChem CID 82318030) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
PubChem CID82318030
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid
SMILESCCCCN(CC(C)C(=O)O)c1ccccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-4-9-16(10-11(2)14(17)18)13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyAMSRWTGHABQFHT-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(N-butyl-2-chloroanilino)-2-methylpropanoic 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-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
CID 82318190
3-[N-(1-carboxyethyl)-2-chloroanilino]-2-methylpropanoic acid
CID 82317218
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
CID 82320010
2-chloro-N,N-dihexylaniline
CID 139723528
3-(N-butyl-4-ethylanilino)-2-methylpropanoic acid
CID 82318061
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188

Frequently Asked Questions

What is the IUPAC name of 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid (CID 82318030) is 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid is CCCCN(CC(C)C(=O)O)c1ccccc1Cl.
What is the InChIKey of 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid?
The InChIKey is AMSRWTGHABQFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-4-9-16(10-11(2)14(17)18)13-8-6-5-7-12(13)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid?
3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-butyl-2-chloroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82318030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).