3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid

C13H16ClNO3 — CID 123396657

IUPAC3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
SMILESCOc1ccc(C/N=C(\C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(13(16)17)9(2)15-7-10-4-5-12(18-3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)/b15-9+
InChIKeyIQINJANZSIJBDQ-OQLLNIDSSA-N
MW269.73 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid

3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid (PubChem CID 123396657) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
PubChem CID123396657
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid
SMILESCOc1ccc(C/N=C(\C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-8(13(16)17)9(2)15-7-10-4-5-12(18-3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)/b15-9+
InChIKeyIQINJANZSIJBDQ-OQLLNIDSSA-N
XLogP3.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic 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

2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
2-[1-(3-chloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928582
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
3-(3-chloro-4-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550580
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
2-[[N-butan-2-yl-N'-[(3-chloro-4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048156
2-[carboxymethyl-[(3-chloro-4-methoxyphenyl)methyl]amino]acetic acid
CID 65065887
(2R)-3-(3-chloro-4-methoxyphenyl)-2-(4-methylphenyl)sulfanylpropanoic acid
CID 100548020
(3R,6S)-1,8-bis(3-chloro-4-methoxyphenyl)-2,3,6,7-tetrahydroxyoctane-4,5-dione
CID 91056807
3-[(3-chloro-4-methoxyphenyl)methyl]-2-ethyl-4-oxobut-3-enoic acid
CID 151178816

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid?
The IUPAC name of 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid (CID 123396657) is 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid is COc1ccc(C/N=C(\C)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid?
The InChIKey is IQINJANZSIJBDQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8(13(16)17)9(2)15-7-10-4-5-12(18-3)11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)/b15-9+.
What are the key properties of 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid?
3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyphenyl)methylimino]-2-methylbutanoic acid is sourced from PubChem (CID 123396657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).