(adamantan-1-ylmethyl)(methyl)amine

• ChemBase ID: 16940
• Molecular Formular: C12H21N
• Molecular Mass: 179.30184
• Monoisotopic Mass: 179.16739968
• SMILES: C12(CC3CC(C1)CC(C2)C3)CNC
• Canonical SMILES: CNCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H21N/c1-13-8-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11,13H,2-8H2,1H3
• InChIKey: DQSIEXZABIATEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (adamantan-1-ylmethyl)(methyl)amine
• IUPAC Traditional name: (adamantan-1-ylmethyl)(methyl)amine
• Synonyms: Adamantan-1-ylmethyl-methyl-amine hydrochloride; (1-adamantylmethyl)methylamine; Adamantan-1-ylmethyl-methyl-amine; N-(1-adamantylmethyl)-N-methylamine

Database IDs

• CAS Number: 1773-99-5; 153461-22-4
• MDL Number: MFCD07658364
• PubChem SID: 160980247
• PubChem CID: 3010130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0028387
• LogD (pH = 7.4): -0.67938197
• Log P: 2.2330112
• Molar Refractivity: 54.8779 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.623
• Hydrophobicity(logP): 2.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl