{4-[3-(dimethylamino)propoxy]phenyl}methanamine

• ChemBase ID: 101414
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: N(CCCOc1ccc(cc1)CN)(C)C
• Canonical SMILES: NCc1ccc(cc1)OCCCN(C)C
• InChI: InChI=1S/C12H20N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-10,13H2,1-2H3
• InChIKey: UGICLWAMZSRUPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(dimethylamino)propoxy]phenyl}methanamine
• IUPAC Traditional name: {4-[3-(dimethylamino)propoxy]phenyl}methanamine
• Synonyms: 4-[3-(dimethylamino)propoxy]benzylamine; {4-[3-(dimethylamino)propoxy]phenyl}methanamine

Database IDs

• CAS Number: 91637-76-2
• MDL Number: MFCD07786701
• PubChem SID: 162087936
• PubChem CID: 21465384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.277864
• LogD (pH = 7.4): -2.8848107
• Log P: 1.0199473
• Molar Refractivity: 63.8791 cm^3
• Polarizability: 25.125963 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.462

Product Information

• Purity: 95%; 97%