[1-(adamantan-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride

• ChemBase ID: 14279
• Molecular Formular: C18H27ClN2
• Molecular Mass: 306.87338
• Monoisotopic Mass: 306.18627655
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(NCc1ccncc1)C.Cl
• Canonical SMILES: CC(C12CC3CC(C2)CC(C1)C3)NCc1ccncc1.Cl
• InChI: InChI=1S/C18H26N2.ClH/c1-13(20-12-14-2-4-19-5-3-14)18-9-15-6-16(10-18)8-17(7-15)11-18;/h2-5,13,15-17,20H,6-12H2,1H3;1H
• InChIKey: DRJVABNILOXILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(adamantan-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [1-(adamantan-1-yl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• Synonyms: (1-Adamantan-1-yl-ethyl)-pyridin-4-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06799641
• PubChem SID: 160977586
• PubChem CID: 16192665

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.051587723
• LogD (pH = 7.4): 0.7972413
• Log P: 3.1563869
• Molar Refractivity: 81.7524 cm^3
• Polarizability: 32.74119 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