5-(4-chloro-2-methylanilino)pentanoic acid

C12H16ClNO2 — CID 28972078

IUPAC5-(4-chloro-2-methylanilino)pentanoic acid
SMILESCc1cc(Cl)ccc1NCCCCC(=O)O
InChIInChI=1S/C12H16ClNO2/c1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)
InChIKeyXFWBFZNTIGCMEI-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.32
Rot. Bonds6

About 5-(4-chloro-2-methylanilino)pentanoic acid

5-(4-chloro-2-methylanilino)pentanoic acid (PubChem CID 28972078) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 5-(4-chloro-2-methylanilino)pentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-2-methylanilino)pentanoic acid
PubChem CID28972078
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name5-(4-chloro-2-methylanilino)pentanoic acid
SMILESCc1cc(Cl)ccc1NCCCCC(=O)O
InChIInChI=1S/C12H16ClNO2/c1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16)
InChIKeyXFWBFZNTIGCMEI-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(4-chloro-2-methylanilino)pentanoic 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

7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
N'-(4-chloro-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 18324833
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
5-(5-tert-butyl-2-methylanilino)pentanoic acid
CID 115218859
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
2-(4-chloro-2-methylanilino)-N-(5-chloro-2-methylphenyl)acetamide
CID 26507073
4-chloro-2-methyl-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095779
4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746604
3-(4-chloro-2-methylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 109016265
5-(carbamoylamino)-N-(4-chloro-2-methylphenyl)pentanamide
CID 47114643
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylanilino)pentanoic acid?
The IUPAC name of 5-(4-chloro-2-methylanilino)pentanoic acid (CID 28972078) is 5-(4-chloro-2-methylanilino)pentanoic acid.
What is the SMILES notation for 5-(4-chloro-2-methylanilino)pentanoic acid?
The canonical SMILES for 5-(4-chloro-2-methylanilino)pentanoic acid is Cc1cc(Cl)ccc1NCCCCC(=O)O.
What is the InChIKey of 5-(4-chloro-2-methylanilino)pentanoic acid?
The InChIKey is XFWBFZNTIGCMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9-8-10(13)5-6-11(9)14-7-3-2-4-12(15)16/h5-6,8,14H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 5-(4-chloro-2-methylanilino)pentanoic acid?
5-(4-chloro-2-methylanilino)pentanoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylanilino)pentanoic acid is sourced from PubChem (CID 28972078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).