(3,5-dimethyladamantan-1-yl)methanamine

• ChemBase ID: 113214
• Molecular Formular: C13H23N
• Molecular Mass: 193.32842
• Monoisotopic Mass: 193.18304974
• SMILES: C12(CC3(CC(C1)(CC(C3)C2)C)C)CN
• Canonical SMILES: NCC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C13H23N/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10H,3-9,14H2,1-2H3
• InChIKey: GPYYBGAAAREIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyladamantan-1-yl)methanamine
• IUPAC Traditional name: (3,5-dimethyladamantan-1-yl)methanamine
• Synonyms: C-(3,5-Dimethyl-adamantan-1-yl)-methylamine hydrochloride

Database IDs

• CAS Number: 110916-44-4
• PubChem SID: 162099247
• PubChem CID: 3613451

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.61447537
• LogD (pH = 7.4): 0.008209033
• Log P: 2.400525
• Molar Refractivity: 59.0535 cm^3
• Polarizability: 24.043682 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.896

Product Information

• Purity: 95+%
• Salt Data: HCl