[9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanamine

• ChemBase ID: 281570
• Molecular Formular: C13H24N2
• Molecular Mass: 208.34306
• Monoisotopic Mass: 208.19394878
• SMILES: N1(C2CC(CC1CCC2)CN)CC1CC1
• Canonical SMILES: NCC1CC2CCCC(C1)N2CC1CC1
• InChI: InChI=1S/C13H24N2/c14-8-11-6-12-2-1-3-13(7-11)15(12)9-10-4-5-10/h10-13H,1-9,14H2
• InChIKey: ODTCKUVAXHEKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanamine
• IUPAC Traditional name: [9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanamine
• Synonyms: [9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]methanamine

Database IDs

• MDL Number: MFCD13196379
• PubChem SID: 180667101
• PubChem CID: 45792687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7163496
• LogD (pH = 7.4): -2.8385785
• Log P: 1.6124256
• Molar Refractivity: 63.6123 cm^3
• Polarizability: 25.564276 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%