N-benzyl-2,2-dimethyloxan-4-amine hydrochloride

• ChemBase ID: 30022
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: C1(OCCC(C1)NCc1ccccc1)(C)C.Cl
• Canonical SMILES: CC1(C)OCCC(C1)NCc1ccccc1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-14(2)10-13(8-9-16-14)15-11-12-6-4-3-5-7-12;/h3-7,13,15H,8-11H2,1-2H3;1H
• InChIKey: AIFCVTWNKTUNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,2-dimethyloxan-4-amine hydrochloride
• IUPAC Traditional name: N-benzyl-2,2-dimethyloxan-4-amine hydrochloride
• Synonyms: Benzyl-(2,2-dimethyl-tetrahydro-pyran-4-yl)-amine hydrochloride

Database IDs

• MDL Number: MFCD01988570
• PubChem SID: 160993329
• PubChem CID: 2871809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0216899
• LogD (pH = 7.4): -0.22339445
• Log P: 2.1899323
• Molar Refractivity: 66.8385 cm^3
• Polarizability: 26.5763 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false