4-(2-aminopropyl)-N,N-dimethylaniline

• ChemBase ID: 17726
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(ccc(cc1)N(C)C)CC(C)N
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)N
• InChI: InChI=1S/C11H18N2/c1-9(12)8-10-4-6-11(7-5-10)13(2)3/h4-7,9H,8,12H2,1-3H3
• InChIKey: RWZBJXQDQJZOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopropyl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(2-aminopropyl)-N,N-dimethylaniline
• Synonyms: [4-(2-Amino-propyl)-phenyl]-dimethyl-amine

Database IDs

• CAS Number: 57580-63-9
• MDL Number: MFCD06662285
• PubChem SID: 160981033
• PubChem CID: 3043612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2750362
• LogD (pH = 7.4): -0.6188601
• Log P: 1.9122944
• Molar Refractivity: 58.1338 cm^3
• Polarizability: 22.16357 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false