(2-aminoethyl)[(2-chlorophenyl)methyl]amine

• ChemBase ID: 57366
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1cccc(c1Cl)CNCCN
• Canonical SMILES: NCCNCc1ccccc1Cl
• InChI: InChI=1S/C9H13ClN2/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4,12H,5-7,11H2
• InChIKey: WTGFJEQTHKHUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)[(2-chlorophenyl)methyl]amine
• IUPAC Traditional name: (2-aminoethyl)[(2-chlorophenyl)methyl]amine
• Synonyms: N-(2-Chlorobenzyl)ethane-1,2-diamine

Database IDs

• CAS Number: 6241-46-9
• MDL Number: MFCD01726880
• PubChem SID: 162062129
• PubChem CID: 22612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.570526
• LogD (pH = 7.4): -0.69527537
• Log P: 1.3386555
• Molar Refractivity: 52.0606 cm^3
• Polarizability: 20.76877 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false