2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid

C13H14ClNO2 — CID 136573254

IUPAC2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cccc(Cl)c1C
InChIInChI=1S/C13H14ClNO2/c1-3-7-15(9-13(16)17)8-11-5-4-6-12(14)10(11)2/h1,4-6H,7-9H2,2H3,(H,16,17)
InChIKeyVTDRVQZMVWLRDK-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.17
Rot. Bonds5

About 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid

2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 136573254) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
PubChem CID136573254
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cccc(Cl)c1C
InChIInChI=1S/C13H14ClNO2/c1-3-7-15(9-13(16)17)8-11-5-4-6-12(14)10(11)2/h1,4-6H,7-9H2,2H3,(H,16,17)
InChIKeyVTDRVQZMVWLRDK-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid (CID 136573254) is 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1cccc(Cl)c1C.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is VTDRVQZMVWLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-3-7-15(9-13(16)17)8-11-5-4-6-12(14)10(11)2/h1,4-6H,7-9H2,2H3,(H,16,17).
What are the key properties of 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid?
2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 251.71 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylphenyl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 136573254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).