(3-aminopropyl)[(4-methylphenyl)methyl]amine

• ChemBase ID: 57378
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1cc(ccc1C)CNCCCN
• Canonical SMILES: NCCCNCc1ccc(cc1)C
• InChI: InChI=1S/C11H18N2/c1-10-3-5-11(6-4-10)9-13-8-2-7-12/h3-6,13H,2,7-9,12H2,1H3
• InChIKey: WUSFNOHQQLRSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)[(4-methylphenyl)methyl]amine
• IUPAC Traditional name: (3-aminopropyl)[(4-methylphenyl)methyl]amine
• Synonyms: N-(4-Methylbenzyl)propane-1,3-diamine

Database IDs

• CAS Number: 106353-10-0
• MDL Number: MFCD12198104
• PubChem SID: 162062141
• PubChem CID: 13880848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.6029334
• LogD (pH = 7.4): -2.6073556
• Log P: 1.307992
• Molar Refractivity: 57.1624 cm^3
• Polarizability: 22.569073 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false