6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine

C14H22ClN — CID 123290817

IUPAC6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine
SMILESCCCCC1=C(Cl)CC(CC)=C(C)N=C1C
InChIInChI=1S/C14H22ClN/c1-5-7-8-13-11(4)16-10(3)12(6-2)9-14(13)15/h5-9H2,1-4H3
InChIKeyFYBUGTDVYMQTIG-UHFFFAOYSA-N
MW239.79 g/mol
LogP5.22
Rot. Bonds4

About 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine

6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine (PubChem CID 123290817) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine.

Molecular Properties

Compound Name6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine
PubChem CID123290817
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine
SMILESCCCCC1=C(Cl)CC(CC)=C(C)N=C1C
InChIInChI=1S/C14H22ClN/c1-5-7-8-13-11(4)16-10(3)12(6-2)9-14(13)15/h5-9H2,1-4H3
InChIKeyFYBUGTDVYMQTIG-UHFFFAOYSA-N
XLogP5.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.79
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-[2-(4-chloro-3-ethyl-2-methylcyclopenta-1,3-dien-1-yl)ethyl]-2-ethyl-3-methylcyclopenta-1,3-diene
CID 87981778
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
1-butyl-2-ethylcyclopentene
CID 154086983
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
4-butyl-2,3,5,6-tetrachloropyridine
CID 71357980
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427
2-butyl-3-[2-(5-butyl-4-chlorocyclopenta-1,4-dien-1-yl)propan-2-yl]-1-chlorocyclopenta-1,3-diene
CID 87982404
1-butyl-2-hexylcyclopropene
CID 134897823
N-[(2-ethylcyclopropen-1-yl)methyl]-N-propylbutan-1-amine
CID 170243707
(5-butyl-1-ethylpyrrol-2-yl)methanol
CID 100793109
1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine?
The IUPAC name of 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine (CID 123290817) is 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine.
What is the SMILES notation for 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine?
The canonical SMILES for 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine is CCCCC1=C(Cl)CC(CC)=C(C)N=C1C.
What is the InChIKey of 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine?
The InChIKey is FYBUGTDVYMQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-5-7-8-13-11(4)16-10(3)12(6-2)9-14(13)15/h5-9H2,1-4H3.
What are the key properties of 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine?
6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine has a molecular weight of 239.79 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-chloro-3-ethyl-2,7-dimethyl-4H-azepine is sourced from PubChem (CID 123290817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).