(heptan-4-yl)({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine

• ChemBase ID: 278499
• Molecular Formular: C16H32N2
• Molecular Mass: 252.43868
• Monoisotopic Mass: 252.25654903
• SMILES: N1(C2CC(CC1CC2)CNC(CCC)CCC)C
• Canonical SMILES: CCCC(NCC1CC2CCC(C1)N2C)CCC
• InChI: InChI=1S/C16H32N2/c1-4-6-14(7-5-2)17-12-13-10-15-8-9-16(11-13)18(15)3/h13-17H,4-12H2,1-3H3
• InChIKey: HAAOQISWKJIHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (heptan-4-yl)({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine
• IUPAC Traditional name: heptan-4-yl({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine
• Synonyms: heptan-4-yl({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}methyl)amine

Database IDs

• MDL Number: MFCD12852300
• PubChem SID: 164334409
• PubChem CID: 54594898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.176154
• LogD (pH = 7.4): -2.1876109
• Log P: 3.527425
• Molar Refractivity: 79.2613 cm^3
• Polarizability: 31.84335 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.257

Product Information

• Purity: 95%