2-(4-methyl-1,4-diazepan-1-yl)cyclopentan-1-amine

• ChemBase ID: 262842
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1(C2C(N)CCC2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C1CCCC1N
• InChI: InChI=1S/C11H23N3/c1-13-6-3-7-14(9-8-13)11-5-2-4-10(11)12/h10-11H,2-9,12H2,1H3
• InChIKey: VHYJFJACQXFBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,4-diazepan-1-yl)cyclopentan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-yl)cyclopentan-1-amine
• Synonyms: 2-(4-methyl-1,4-diazepan-1-yl)cyclopentan-1-amine

Database IDs

• MDL Number: MFCD11172959
• PubChem SID: 164318752
• PubChem CID: 43211431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.7159142
• LogD (pH = 7.4): -3.4206316
• Log P: 0.27016523
• Molar Refractivity: 60.3358 cm^3
• Polarizability: 24.131968 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.091

Product Information

• Purity: 95%