4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine

C13H19ClN2O — CID 80628940

IUPAC4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
SMILESCCC1CN(c2ncc(CCl)cc2C)CCO1
InChIInChI=1S/C13H19ClN2O/c1-3-12-9-16(4-5-17-12)13-10(2)6-11(7-14)8-15-13/h6,8,12H,3-5,7,9H2,1-2H3
InChIKeyPMLGBAQOVQFEDV-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.74
Rot. Bonds3

About 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine

4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine (PubChem CID 80628940) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine.

Molecular Properties

Compound Name4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
PubChem CID80628940
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
SMILESCCC1CN(c2ncc(CCl)cc2C)CCO1
InChIInChI=1S/C13H19ClN2O/c1-3-12-9-16(4-5-17-12)13-10(2)6-11(7-14)8-15-13/h6,8,12H,3-5,7,9H2,1-2H3
InChIKeyPMLGBAQOVQFEDV-UHFFFAOYSA-N
XLogP2.74
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine?
The IUPAC name of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine (CID 80628940) is 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine.
What is the SMILES notation for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine?
The canonical SMILES for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine is CCC1CN(c2ncc(CCl)cc2C)CCO1.
What is the InChIKey of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine?
The InChIKey is PMLGBAQOVQFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-12-9-16(4-5-17-12)13-10(2)6-11(7-14)8-15-13/h6,8,12H,3-5,7,9H2,1-2H3.
What are the key properties of 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine?
4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine has a molecular weight of 254.76 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(chloromethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine is sourced from PubChem (CID 80628940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).