3-(propan-2-yl)adamantan-1-amine

• ChemBase ID: 310449
• Molecular Formular: C13H23N
• Molecular Mass: 193.32842
• Monoisotopic Mass: 193.18304974
• SMILES: C12(CC3(CC(C1)CC(C2)C3)N)C(C)C
• Canonical SMILES: CC(C12CC3CC(C1)CC(C2)(C3)N)C
• InChI: InChI=1S/C13H23N/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h9-11H,3-8,14H2,1-2H3
• InChIKey: UNZLVAUDWGXALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)adamantan-1-amine
• IUPAC Traditional name: 3-isopropyladamantan-1-amine
• Synonyms: (3-isopropyl-1-adamantyl)amine

Database IDs

• CAS Number: 80904-86-5
• MDL Number: MFCD01838786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53261286
• LogD (pH = 7.4): -0.34915635
• Log P: 2.4975824
• Molar Refractivity: 59.1603 cm^3
• Polarizability: 24.043682 Å^3
• Polar Surface Area: 26.02 Å^2