(2-aminoethyl)[(3-chlorophenyl)methyl]amine

• ChemBase ID: 57385
• Molecular Formular: C9H13ClN2
• Molecular Mass: 184.66592
• Monoisotopic Mass: 184.07672611
• SMILES: c1(cccc(c1)CNCCN)Cl
• Canonical SMILES: NCCNCc1cccc(c1)Cl
• InChI: InChI=1S/C9H13ClN2/c10-9-3-1-2-8(6-9)7-12-5-4-11/h1-3,6,12H,4-5,7,11H2
• InChIKey: WFDIONAMRSWISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminoethyl)[(3-chlorophenyl)methyl]amine
• IUPAC Traditional name: (2-aminoethyl)[(3-chlorophenyl)methyl]amine
• Synonyms: N-(3-Chlorobenzyl)ethane-1,2-diamine

Database IDs

• CAS Number: 102450-75-9
• MDL Number: MFCD04353008
• PubChem SID: 162062148
• PubChem CID: 20551245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.078203
• LogD (pH = 7.4): -0.89837056
• Log P: 1.3386555
• Molar Refractivity: 52.0606 cm^3
• Polarizability: 20.764751 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