4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane

C15H23ClN2O — CID 113380721

IUPAC4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane
SMILESCCCc1cc(CCl)cc(N2CCCOC(C)C2)n1
InChIInChI=1S/C15H23ClN2O/c1-3-5-14-8-13(10-16)9-15(17-14)18-6-4-7-19-12(2)11-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyROAKIGVKUZVAIS-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.39
Rot. Bonds4

About 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane

4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane (PubChem CID 113380721) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane
PubChem CID113380721
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane
SMILESCCCc1cc(CCl)cc(N2CCCOC(C)C2)n1
InChIInChI=1S/C15H23ClN2O/c1-3-5-14-8-13(10-16)9-15(17-14)18-6-4-7-19-12(2)11-18/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyROAKIGVKUZVAIS-UHFFFAOYSA-N
XLogP3.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(3-methoxypyrrolidin-1-yl)-6-propylpyridine
CID 103537257
[2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-4-pyridinyl]methanamine
CID 113379380
4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-6-propylpyridine
CID 113380643
[2-(3,4-dimethylpyrrolidin-1-yl)-6-propyl-4-pyridinyl]methanol
CID 113380522
4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2,2,6,6-tetramethylmorpholine
CID 102745239
4-[4-(chloromethyl)-6-ethyl-2-pyridinyl]-5-ethyl-2-methylmorpholine
CID 113380680
[2-(3-methoxypiperidin-1-yl)-6-propyl-4-pyridinyl]methanol
CID 102964270
(2-morpholin-4-yl-6-propyl-4-pyridinyl)methanol
CID 113380426
N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine
CID 62972131
4-(chloromethyl)-2-(3-cyclopropylpyrazol-1-yl)-6-propylpyridine
CID 113380789
6-(2-methyl-1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 78929987
2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-1H-pyrimidin-6-one
CID 136957833

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane?
The IUPAC name of 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane (CID 113380721) is 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane.
What is the SMILES notation for 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane?
The canonical SMILES for 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane is CCCc1cc(CCl)cc(N2CCCOC(C)C2)n1.
What is the InChIKey of 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane?
The InChIKey is ROAKIGVKUZVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-3-5-14-8-13(10-16)9-15(17-14)18-6-4-7-19-12(2)11-18/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane?
4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane has a molecular weight of 282.81 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-6-propyl-2-pyridinyl]-2-methyl-1,4-oxazepane is sourced from PubChem (CID 113380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).