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

• ChemBase ID: 35824
• Molecular Formular: C13H23N
• Molecular Mass: 193.32842
• Monoisotopic Mass: 193.18304974
• SMILES: C12(CC3CC(C1)CC(C2)C3)CC(N)C
• Canonical SMILES: CC(CC12CC3CC(C2)CC(C1)C3)N
• InChI: InChI=1S/C13H23N/c1-9(14)5-13-6-10-2-11(7-13)4-12(3-10)8-13/h9-12H,2-8,14H2,1H3
• InChIKey: IZRZEBNCIWGCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)propan-2-amine
• IUPAC Traditional name: 1-(adamantan-1-yl)propan-2-amine
• Synonyms: 1-(1-Adamantyl)propan-2-amine

Database IDs

• CAS Number: 39978-69-3
• MDL Number: MFCD02632259
• PubChem SID: 160999131
• PubChem CID: 38375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5217852
• LogD (pH = 7.4): -0.21740937
• Log P: 2.505667
• Molar Refractivity: 59.2771 cm^3
• Polarizability: 24.043682 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false