1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane

C18H29ClN2 — CID 104691311

IUPAC1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cc(CCl)cc(C(C)(C)C)n1
InChIInChI=1S/C18H29ClN2/c1-5-15-9-7-6-8-10-21(15)17-12-14(13-19)11-16(20-17)18(2,3)4/h11-12,15H,5-10,13H2,1-4H3
InChIKeyKUJWRECUXJXEOF-UHFFFAOYSA-N
MW308.90 g/mol
LogP5.28
Rot. Bonds3

About 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane

1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane (PubChem CID 104691311) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane
PubChem CID104691311
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC Name1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cc(CCl)cc(C(C)(C)C)n1
InChIInChI=1S/C18H29ClN2/c1-5-15-9-7-6-8-10-21(15)17-12-14(13-19)11-16(20-17)18(2,3)4/h11-12,15H,5-10,13H2,1-4H3
InChIKeyKUJWRECUXJXEOF-UHFFFAOYSA-N
XLogP5.28
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.90
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-6-propylpyridine
CID 113380643
2-tert-butyl-4-(chloromethyl)-6-(3-ethylpyrrolidin-1-yl)pyridine
CID 113418493
4,6-bis(2-ethylpiperidin-1-yl)-2-methylpyrimidine
CID 112876455
[2-(2-ethylazepan-1-yl)-6-propan-2-yl-4-pyridinyl]methanol
CID 104691301
1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane
CID 106530530
N-ethyl-6-(2-ethylazepan-1-yl)-2-propylpyrimidin-4-amine
CID 104693100
1-[5-(chloromethyl)pyrazin-2-yl]-2-ethylazepane
CID 107373567
1-[4-(2-ethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]azepane
CID 112925859
4-(2-ethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563976
4-(2-ethylazepan-1-yl)-N,6-dimethylpyrimidin-2-amine
CID 113442061
4-(chloromethyl)-2-(2-propylpiperidin-1-yl)pyridine
CID 83062355
N-cyclohexyl-6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-amine
CID 112869044

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane?
The IUPAC name of 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane (CID 104691311) is 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane.
What is the SMILES notation for 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane?
The canonical SMILES for 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane is CCC1CCCCCN1c1cc(CCl)cc(C(C)(C)C)n1.
What is the InChIKey of 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane?
The InChIKey is KUJWRECUXJXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-5-15-9-7-6-8-10-21(15)17-12-14(13-19)11-16(20-17)18(2,3)4/h11-12,15H,5-10,13H2,1-4H3.
What are the key properties of 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane?
1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane has a molecular weight of 308.90 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane is sourced from PubChem (CID 104691311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).