4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane

C17H29N — CID 123431563

IUPAC4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane
SMILESCCC1CCCN(C2=C(C(C)C)C=CCC2)CC1
InChIInChI=1S/C17H29N/c1-4-15-8-7-12-18(13-11-15)17-10-6-5-9-16(17)14(2)3/h5,9,14-15H,4,6-8,10-13H2,1-3H3
InChIKeyFBRUAPWZLARDFZ-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.76
Rot. Bonds3

About 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane

4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane (PubChem CID 123431563) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane.

Molecular Properties

Compound Name4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane
PubChem CID123431563
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane
SMILESCCC1CCCN(C2=C(C(C)C)C=CCC2)CC1
InChIInChI=1S/C17H29N/c1-4-15-8-7-12-18(13-11-15)17-10-6-5-9-16(17)14(2)3/h5,9,14-15H,4,6-8,10-13H2,1-3H3
InChIKeyFBRUAPWZLARDFZ-UHFFFAOYSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-Tert-butylcyclohexen-1-yl)azepane
CID 15686733
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-methylazepane
CID 134365567
4-[(6Z)-8-fluoronona-1,3,4,6,8-pentaen-5-yl]-1-methylazepane
CID 134365707
1-[1-(3-Fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
CID 138507743
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]-1-methylazepane
CID 144635895
4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-1-methylazepane
CID 144635900
4-(6-Fluorocycloocta-1,5,7-trien-1-yl)-1-methylazepane
CID 173750199
11-Methyl-5-methylidene-11-azaspiro[5.6]dodeca-1,3-diene
CID 10559562
4-propan-2-yl-1-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine
CID 57613172
1,4-Dimethyl-2,3,4,5-tetrahydrocyclopenta[b]pyridine
CID 58449484
1-methyl-2-methylidene-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine
CID 59284025
3-methyl-2-methylidene-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine
CID 59284262

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane?
The IUPAC name of 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane (CID 123431563) is 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane.
What is the SMILES notation for 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane?
The canonical SMILES for 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane is CCC1CCCN(C2=C(C(C)C)C=CCC2)CC1.
What is the InChIKey of 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane?
The InChIKey is FBRUAPWZLARDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-4-15-8-7-12-18(13-11-15)17-10-6-5-9-16(17)14(2)3/h5,9,14-15H,4,6-8,10-13H2,1-3H3.
What are the key properties of 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane?
4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane has a molecular weight of 247.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2-propan-2-ylcyclohexa-1,3-dien-1-yl)azepane is sourced from PubChem (CID 123431563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).