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

• ChemBase ID: 57375
• Molecular Formular: C10H16N2
• Molecular Mass: 164.24744
• Monoisotopic Mass: 164.13134852
• SMILES: c1(cccc(c1)CNCCN)C
• Canonical SMILES: NCCNCc1cccc(c1)C
• InChI: InChI=1S/C10H16N2/c1-9-3-2-4-10(7-9)8-12-6-5-11/h2-4,7,12H,5-6,8,11H2,1H3
• InChIKey: IDBLZFZHJHWCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 953072-18-9
• MDL Number: MFCD04355319
• PubChem SID: 162062138
• PubChem CID: 20551196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.316478
• LogD (pH = 7.4): -1.1038585
• Log P: 1.2480322
• Molar Refractivity: 52.297 cm^3
• Polarizability: 20.722073 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