2-(4-chloroanilino)-3,5-dimethylhexanoic acid

C14H20ClNO2 — CID 114200931

IUPAC2-(4-chloroanilino)-3,5-dimethylhexanoic acid
SMILESCC(C)CC(C)C(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-9(2)8-10(3)13(14(17)18)16-12-6-4-11(15)5-7-12/h4-7,9-10,13,16H,8H2,1-3H3,(H,17,18)
InChIKeyJSIWZHYCAGCAAI-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.89
Rot. Bonds6

About 2-(4-chloroanilino)-3,5-dimethylhexanoic acid

2-(4-chloroanilino)-3,5-dimethylhexanoic acid (PubChem CID 114200931) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(4-chloroanilino)-3,5-dimethylhexanoic acid
PubChem CID114200931
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(4-chloroanilino)-3,5-dimethylhexanoic acid
SMILESCC(C)CC(C)C(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H20ClNO2/c1-9(2)8-10(3)13(14(17)18)16-12-6-4-11(15)5-7-12/h4-7,9-10,13,16H,8H2,1-3H3,(H,17,18)
InChIKeyJSIWZHYCAGCAAI-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloroanilino)-3,5-dimethylhexanoic 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

3,5-dimethyl-2-(3-methylanilino)hexanoic acid
CID 114200922
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
2-(4-fluoroanilino)-4-methoxy-3-methylbutanoic acid
CID 116502018
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3,5-dimethylhexanoic acid?
The IUPAC name of 2-(4-chloroanilino)-3,5-dimethylhexanoic acid (CID 114200931) is 2-(4-chloroanilino)-3,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(4-chloroanilino)-3,5-dimethylhexanoic acid?
The canonical SMILES for 2-(4-chloroanilino)-3,5-dimethylhexanoic acid is CC(C)CC(C)C(Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chloroanilino)-3,5-dimethylhexanoic acid?
The InChIKey is JSIWZHYCAGCAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9(2)8-10(3)13(14(17)18)16-12-6-4-11(15)5-7-12/h4-7,9-10,13,16H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-chloroanilino)-3,5-dimethylhexanoic acid?
2-(4-chloroanilino)-3,5-dimethylhexanoic acid has a molecular weight of 269.77 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3,5-dimethylhexanoic acid is sourced from PubChem (CID 114200931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).