(3-aminopropyl)[(3-methoxyphenyl)methyl]methylamine

• ChemBase ID: 30929
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(CN(CCCN)C)cc(OC)ccc1
• Canonical SMILES: NCCCN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C12H20N2O/c1-14(8-4-7-13)10-11-5-3-6-12(9-11)15-2/h3,5-6,9H,4,7-8,10,13H2,1-2H3
• InChIKey: FNIMPJHHWTVWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)[(3-methoxyphenyl)methyl]methylamine
• IUPAC Traditional name: (3-aminopropyl)[(3-methoxyphenyl)methyl]methylamine
• Synonyms: N*1*-(3-Methoxy-benzyl)-N*1*-methyl-propane-1,3-diamine

Database IDs

• MDL Number: MFCD07643266
• PubChem SID: 160994236
• PubChem CID: 6484248

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.488895
• LogD (pH = 7.4): -2.2938154
• Log P: 1.0199473
• Molar Refractivity: 63.8791 cm^3
• Polarizability: 25.126116 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false