4-(aminomethyl)-N,N-dimethyloxan-4-amine

• ChemBase ID: 58077
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C1COCCC1(CN)N(C)C
• Canonical SMILES: NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C8H18N2O/c1-10(2)8(7-9)3-5-11-6-4-8/h3-7,9H2,1-2H3
• InChIKey: KCLFWPREWYWLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-dimethyloxan-4-amine
• IUPAC Traditional name: 4-(aminomethyl)-N,N-dimethyloxan-4-amine
• Synonyms: [4-(Aminomethyl)tetrahydro-2H-pyran-4-yl]-dimethylamine; 4-(aminomethyl)-N,N-dimethyltetrahydro-2H-pyran-4-amine; 4-(aminomethyl)-N,N-dimethyloxan-4-amine; 4-(Aminomethyl)-N,N-dimethyltetrahydro-2H-pyran-4-amine; 4-(Aminomethyl)-4-(dimethylamino)tetrahydro-2H-pyran 95%

Database IDs

• CAS Number: 176445-80-0
• MDL Number: MFCD09065027
• PubChem SID: 162062840
• PubChem CID: 10820849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.7072477
• LogD (pH = 7.4): -3.3944502
• Log P: -0.7218595
• Molar Refractivity: 46.303 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.701

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%