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

• ChemBase ID: 48585
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: n1c(N(CC2CCOCC2)C)ccc(c1)CN
• Canonical SMILES: NCc1ccc(nc1)N(CC1CCOCC1)C
• InChI: InChI=1S/C13H21N3O/c1-16(10-11-4-6-17-7-5-11)13-3-2-12(8-14)9-15-13/h2-3,9,11H,4-8,10,14H2,1H3
• InChIKey: WFESMLGKKYXPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 5-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)pyridin-2-amine
• Synonyms: N-[5-(Aminomethyl)-2-pyridinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD13561885
• PubChem SID: 162053348
• PubChem CID: 53410794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9967576
• LogD (pH = 7.4): -0.8596836
• Log P: 1.00563
• Molar Refractivity: 70.4101 cm^3
• Polarizability: 26.786522 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