1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane

C15H23N — CID 138507869

IUPAC1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane
SMILESC=C(C1=CC=CCC1)N1CCCCC(C)C1
InChIInChI=1S/C15H23N/c1-13-8-6-7-11-16(12-13)14(2)15-9-4-3-5-10-15/h3-4,9,13H,2,5-8,10-12H2,1H3
InChIKeyLOEMVSACQOCDDJ-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.90
Rot. Bonds2

About 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane

1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane (PubChem CID 138507869) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane.

Molecular Properties

Compound Name1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane
PubChem CID138507869
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane
SMILESC=C(C1=CC=CCC1)N1CCCCC(C)C1
InChIInChI=1S/C15H23N/c1-13-8-6-7-11-16(12-13)14(2)15-9-4-3-5-10-15/h3-4,9,13H,2,5-8,10-12H2,1H3
InChIKeyLOEMVSACQOCDDJ-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(3-Fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
CID 138507743
1-[(3R)-3-methyl-6-propan-2-ylidenecyclohexen-1-yl]pyrrolidine
CID 134892248
1-Cyclohexa-1,5-dien-1-ylazepane
CID 21107826
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
1-methyl-3,4,5,8-tetrahydro-2H-1-benzazepin-8-ide;propane;yttrium
CID 60004036
1-methyl-3,4,5,7-tetrahydro-2H-1-benzazepin-7-ide;propane;yttrium
CID 60004041
N,N-dimethyl-6-(4-methylpentan-2-ylidene)cyclohexa-1,3-dien-1-amine
CID 66765744
1-(2-methylprop-2-enyl)-3,4,4a,5-tetrahydro-2H-quinoline
CID 67901449
4,6,7,8,9,10-Hexahydropyrido[1,2-a]azepine
CID 69323531

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane?
The IUPAC name of 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane (CID 138507869) is 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane.
What is the SMILES notation for 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane?
The canonical SMILES for 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane is C=C(C1=CC=CCC1)N1CCCCC(C)C1.
What is the InChIKey of 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane?
The InChIKey is LOEMVSACQOCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-13-8-6-7-11-16(12-13)14(2)15-9-4-3-5-10-15/h3-4,9,13H,2,5-8,10-12H2,1H3.
What are the key properties of 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane?
1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane has a molecular weight of 217.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,3-dien-1-ylethenyl)-3-methylazepane is sourced from PubChem (CID 138507869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).