(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine

C12H16Br2N2O — CID 138688338

IUPAC(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
SMILESCC[C@H]1COCCN1c1cc(CBr)cc(Br)n1
InChIInChI=1S/C12H16Br2N2O/c1-2-10-8-17-4-3-16(10)12-6-9(7-13)5-11(14)15-12/h5-6,10H,2-4,7-8H2,1H3/t10-/m0/s1
InChIKeyIFLFLPJVNVCPDJ-JTQLQIEISA-N
MW364.08 g/mol
LogP3.35
Rot. Bonds3

About (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine

(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine (PubChem CID 138688338) has the molecular formula C12H16Br2N2O and a molecular weight of 364.08 g/mol. Its IUPAC name is (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine.

Molecular Properties

Compound Name(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
PubChem CID138688338
Molecular FormulaC12H16Br2N2O
Molecular Weight364.08 g/mol
Exact Mass361.96
IUPAC Name(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine
SMILESCC[C@H]1COCCN1c1cc(CBr)cc(Br)n1
InChIInChI=1S/C12H16Br2N2O/c1-2-10-8-17-4-3-16(10)12-6-9(7-13)5-11(14)15-12/h5-6,10H,2-4,7-8H2,1H3/t10-/m0/s1
InChIKeyIFLFLPJVNVCPDJ-JTQLQIEISA-N
XLogP3.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N-ethylmethanesulfonamide
CID 142605120
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-dimethylmethanesulfonamide
CID 142605138
1-[2-bromo-6-[(3S)-3-ethylmorpholin-4-yl]-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 138699223
4-[4-(bromomethyl)phenyl]-3-ethylmorpholine
CID 107080615
(3S)-4-[6-bromo-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-3-ethylmorpholine
CID 138688370
4-(5-bromo-2-pyridinyl)-3-ethylmorpholine
CID 61375479
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
6-(3-ethylmorpholin-4-yl)-N-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80968023
2-tert-butyl-6-(3-ethylmorpholin-4-yl)pyrimidin-4-amine
CID 80967084
4-chloro-6-(3-ethylmorpholin-4-yl)-N-methylpyrimidin-2-amine
CID 76806771
4-[2-bromo-6-(3-ethylmorpholin-4-yl)-4-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]oxane-4-sulfonamide
CID 138688413
4-(3-ethylmorpholin-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114564205

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine?
The IUPAC name of (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine (CID 138688338) is (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine.
What is the SMILES notation for (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine?
The canonical SMILES for (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine is CC[C@H]1COCCN1c1cc(CBr)cc(Br)n1.
What is the InChIKey of (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine?
The InChIKey is IFLFLPJVNVCPDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16Br2N2O/c1-2-10-8-17-4-3-16(10)12-6-9(7-13)5-11(14)15-12/h5-6,10H,2-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine?
(3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine has a molecular weight of 364.08 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-bromo-4-(bromomethyl)-2-pyridinyl]-3-ethylmorpholine is sourced from PubChem (CID 138688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).