3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

• ChemBase ID: 266226
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CCC1)C)CCCN
• Canonical SMILES: NCCCN1CCCN(CC1)C
• InChI: InChI=1S/C9H21N3/c1-11-5-3-7-12(9-8-11)6-2-4-10/h2-10H2,1H3
• InChIKey: VRSWRZBNEHRBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
• Synonyms: 3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD11168583
• PubChem SID: 164322136
• PubChem CID: 13092853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -7.0162296
• LogD (pH = 7.4): -5.079815
• Log P: -0.6397753
• Molar Refractivity: 53.7188 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.446

Product Information

• Purity: 95%