3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid

C17H18ClNO2 — CID 82317397

IUPAC3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(Cl)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H18ClNO2/c1-13(17(20)21)11-19(16-5-3-2-4-6-16)12-14-7-9-15(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyRJTXXWLNSOEYGA-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.07
Rot. Bonds6

About 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid

3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid (PubChem CID 82317397) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
PubChem CID82317397
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc(Cl)cc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H18ClNO2/c1-13(17(20)21)11-19(16-5-3-2-4-6-16)12-14-7-9-15(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyRJTXXWLNSOEYGA-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[N-[(4-chlorophenyl)methyl]anilino]-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-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
CID 82317319
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681
N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline
CID 10923125
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid (CID 82317397) is 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid is CC(CN(Cc1ccc(Cl)cc1)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid?
The InChIKey is RJTXXWLNSOEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-13(17(20)21)11-19(16-5-3-2-4-6-16)12-14-7-9-15(18)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid?
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82317397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).