N-methyloxan-4-amine

• ChemBase ID: 15527
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N(C1CCOCC1)C
• Canonical SMILES: CNC1CCOCC1
• InChI: InChI=1S/C6H13NO/c1-7-6-2-4-8-5-3-6/h6-7H,2-5H2,1H3
• InChIKey: WGYZZCUTSHNMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyloxan-4-amine
• IUPAC Traditional name: N-methyloxan-4-amine
• Synonyms: N-Methyl-N-tetrahydro-2H-pyran-4-ylamine; N-Methyltetrahydro-2H-pyran-4-amine; 4-(Methylamino)tetrahydro-2H-pyran; N-methyloxan-4-amine; N-methyl-tetrahydro-2H-pyran-4-amine; N-Methyltetrahydro-2H-pyran-4-amine

Database IDs

• CAS Number: 220641-87-2
• MDL Number: MFCD06658492
• PubChem SID: 160978834
• PubChem CID: 6991950

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4639115
• LogD (pH = 7.4): -3.024796
• Log P: -0.23169237
• Molar Refractivity: 33.1689 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.886

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 98%