3,5,7-trimethyladamantan-1-amine

• ChemBase ID: 31413
• Molecular Formular: C13H23N
• Molecular Mass: 193.32842
• Monoisotopic Mass: 193.18304974
• SMILES: C12(CC3(CC(C1)(CC(C2)(C3)C)C)C)N
• Canonical SMILES: CC12CC3(C)CC(C1)(C)CC(C2)(C3)N
• InChI: InChI=1S/C13H23N/c1-10-4-11(2)6-12(3,5-10)9-13(14,7-10)8-11/h4-9,14H2,1-3H3
• InChIKey: XOEUSMBMGXZZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyladamantan-1-amine
• IUPAC Traditional name: 3,5,7-trimethyladamantan-1-amine
• Synonyms: (3,5,7-trimethyl-1-adamantyl)amine; 3,5,7-Trimethyl-adamantan-1-ylamine

Database IDs

• CAS Number: 42194-25-2
• MDL Number: MFCD01838784
• PubChem SID: 160994720
• PubChem CID: 181729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.66400266
• LogD (pH = 7.4): -0.47528756
• Log P: 2.3660889
• Molar Refractivity: 58.9609 cm^3
• Polarizability: 24.043682 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false