3-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine

• ChemBase ID: 48454
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: c1(N(CC2CCOCC2)C)c(CN)cccn1
• Canonical SMILES: NCc1cccnc1N(CC1CCOCC1)C
• InChI: InChI=1S/C13H21N3O/c1-16(10-11-4-7-17-8-5-11)13-12(9-14)3-2-6-15-13/h2-3,6,11H,4-5,7-10,14H2,1H3
• InChIKey: PUYOPWQMKSACQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 3-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• Synonyms: N-[3-(Aminomethyl)-2-pyridinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD13561873
• PubChem SID: 162053217
• PubChem CID: 53410784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8620566
• LogD (pH = 7.4): -0.3436121
• Log P: 1.00563
• Molar Refractivity: 70.4101 cm^3
• Polarizability: 26.78674 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false