3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine

C14H19BrN2O — CID 176804453

IUPAC3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
SMILESCO[C@@H](C)c1ncc(C2=CCN(C)CC2)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-10(18-3)14-13(15)8-12(9-16-14)11-4-6-17(2)7-5-11/h4,8-10H,5-7H2,1-3H3/t10-/m0/s1
InChIKeyAOIWJIQJLZUTJH-JTQLQIEISA-N
MW311.22 g/mol
LogP3.27
Rot. Bonds3

About 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine

3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine (PubChem CID 176804453) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine.

Molecular Properties

Compound Name3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
PubChem CID176804453
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
SMILESCO[C@@H](C)c1ncc(C2=CCN(C)CC2)cc1Br
InChIInChI=1S/C14H19BrN2O/c1-10(18-3)14-13(15)8-12(9-16-14)11-4-6-17(2)7-5-11/h4,8-10H,5-7H2,1-3H3/t10-/m0/s1
InChIKeyAOIWJIQJLZUTJH-JTQLQIEISA-N
XLogP3.27
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine?
The IUPAC name of 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine (CID 176804453) is 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine.
What is the SMILES notation for 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine?
The canonical SMILES for 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine is CO[C@@H](C)c1ncc(C2=CCN(C)CC2)cc1Br.
What is the InChIKey of 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine?
The InChIKey is AOIWJIQJLZUTJH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-10(18-3)14-13(15)8-12(9-16-14)11-4-6-17(2)7-5-11/h4,8-10H,5-7H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine?
3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine has a molecular weight of 311.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine is sourced from PubChem (CID 176804453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).