[1-(adamantan-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride

• ChemBase ID: 14554
• Molecular Formular: C18H27ClN2
• Molecular Mass: 306.87338
• Monoisotopic Mass: 306.18627655
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(NCc1cccnc1)C.Cl
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NCc1cccnc1.Cl
• InChI: InChI=1S/C18H26N2.ClH/c1-13(20-12-14-3-2-4-19-11-14)18-8-15-5-16(9-18)7-17(6-15)10-18;/h2-4,11,13,15-17,20H,5-10,12H2,1H3;1H
• InChIKey: OQCCKDOTHFZVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(adamantan-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [1-(adamantan-1-yl)ethyl](pyridin-3-ylmethyl)amine hydrochloride
• Synonyms: (1-Adamantan-1-yl-ethyl)-pyridin-3-yl-methyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06799640
• PubChem SID: 160977861
• PubChem CID: 18778323

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.044298824
• LogD (pH = 7.4): 0.8814087
• Log P: 3.1563869
• Molar Refractivity: 81.7524 cm^3
• Polarizability: 32.74145 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false