[6-(propan-2-yl)-3,4-dihydro-2H-pyran-5-yl]methanamine hydrochloride

• ChemBase ID: 237833
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C1(=C(CN)CCCO1)C(C)C.Cl
• Canonical SMILES: NCC1=C(OCCC1)C(C)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-7(2)9-8(6-10)4-3-5-11-9;/h7H,3-6,10H2,1-2H3;1H
• InChIKey: LRKJXBIYEMOALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(propan-2-yl)-3,4-dihydro-2H-pyran-5-yl]methanamine hydrochloride
• IUPAC Traditional name: (2-isopropyl-5,6-dihydro-4H-pyran-3-yl)methanamine hydrochloride
• Synonyms: [6-(propan-2-yl)-3,4-dihydro-2H-pyran-5-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22375279
• PubChem SID: 164293743
• PubChem CID: 71756021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1926599
• LogD (pH = 7.4): -1.3158461
• Log P: 0.80243754
• Molar Refractivity: 47.7765 cm^3
• Polarizability: 18.561886 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%