(3-amino-3-phenylpropyl)dimethylamine

• ChemBase ID: 18974
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: C(C(c1ccccc1)N)CN(C)C
• Canonical SMILES: NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C11H18N2/c1-13(2)9-8-11(12)10-6-4-3-5-7-10/h3-7,11H,8-9,12H2,1-2H3
• InChIKey: HSZKVKCMQAORSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-3-phenylpropyl)dimethylamine
• IUPAC Traditional name: (3-amino-3-phenylpropyl)dimethylamine
• Synonyms: (3-amino-3-phenylpropyl)dimethylamine; N*3*,N*3*-Dimethyl-1-phenyl-propane-1,3-diamine

Database IDs

• CAS Number: 942-86-9
• MDL Number: MFCD04971050
• PubChem SID: 160982281
• PubChem CID: 25248080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4626966
• LogD (pH = 7.4): -2.0063162
• Log P: 1.2373856
• Molar Refractivity: 57.0861 cm^3
• Polarizability: 22.650402 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false