4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine

C12H17ClN2O — CID 105067324

IUPAC4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2cnccc2CCl)CCO1
InChIInChI=1S/C12H17ClN2O/c1-12(2)9-15(5-6-16-12)11-8-14-4-3-10(11)7-13/h3-4,8H,5-7,9H2,1-2H3
InChIKeyIAXBGEOPKCYDBY-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.44
Rot. Bonds2

About 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine

4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine (PubChem CID 105067324) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine
PubChem CID105067324
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(c2cnccc2CCl)CCO1
InChIInChI=1S/C12H17ClN2O/c1-12(2)9-15(5-6-16-12)11-8-14-4-3-10(11)7-13/h3-4,8H,5-7,9H2,1-2H3
InChIKeyIAXBGEOPKCYDBY-UHFFFAOYSA-N
XLogP2.44
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.44
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-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine (CID 105067324) is 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine is CC1(C)CN(c2cnccc2CCl)CCO1.
What is the InChIKey of 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine?
The InChIKey is IAXBGEOPKCYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-12(2)9-15(5-6-16-12)11-8-14-4-3-10(11)7-13/h3-4,8H,5-7,9H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine?
4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine has a molecular weight of 240.73 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-3-pyridinyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 105067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).