3-{[1-(pyridin-4-yl)ethyl]amino}propan-1-ol

• ChemBase ID: 13498
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: n1ccc(cc1)C(NCCCO)C
• Canonical SMILES: OCCCNC(c1ccncc1)C
• InChI: InChI=1S/C10H16N2O/c1-9(12-5-2-8-13)10-3-6-11-7-4-10/h3-4,6-7,9,12-13H,2,5,8H2,1H3
• InChIKey: FDCRRSIBJZPFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(pyridin-4-yl)ethyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[1-(pyridin-4-yl)ethyl]amino}propan-1-ol
• Synonyms: 3-(1-Pyridin-4-yl-ethylamino)-propan-1-ol

Database IDs

• MDL Number: MFCD04035015
• PubChem SID: 160976805
• PubChem CID: 3153463

CALCULATED PROPERTIES

• Acid pKa: 15.933809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0049963
• LogD (pH = 7.4): -1.6632206
• Log P: 0.10035497
• Molar Refractivity: 52.7256 cm^3
• Polarizability: 20.779657 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false