3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine

C16H19N — CID 123926639

IUPAC3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine
SMILESCCC1C=CC=C(C2=CCC(C)C=C=C2)N=C1
InChIInChI=1S/C16H19N/c1-3-14-7-5-9-16(17-12-14)15-8-4-6-13(2)10-11-15/h5-9,11-14H,3,10H2,1-2H3
InChIKeyILZPOCYZAZLJGZ-UHFFFAOYSA-N
MW225.34 g/mol
LogP4.21
Rot. Bonds2

About 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine

3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine (PubChem CID 123926639) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine.

Molecular Properties

Compound Name3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine
PubChem CID123926639
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine
SMILESCCC1C=CC=C(C2=CCC(C)C=C=C2)N=C1
InChIInChI=1S/C16H19N/c1-3-14-7-5-9-16(17-12-14)15-8-4-6-13(2)10-11-15/h5-9,11-14H,3,10H2,1-2H3
InChIKeyILZPOCYZAZLJGZ-UHFFFAOYSA-N
XLogP4.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3E,5Z)-3-ethenyl-N-[(Z)-1-fluoro-5-methylhept-3-en-3-yl]-6-methyl-2-methylideneocta-3,5-dien-1-imine
CID 169645766
4,7-di(propan-2-yl)-3H-azepine
CID 11819584
N-(6-propylidenecyclohexa-1,3-dien-1-yl)propan-1-imine
CID 53831115
5-(3-methylbut-1-en-2-yl)-3H-pyrrole
CID 59657423
1-[(2S)-2,3-dimethyl-3,6-dihydro-2H-azepin-5-yl]ethenamine
CID 69915408
7-[(1Z)-buta-1,3-dienyl]-6-methyl-3H-azepine
CID 88243648
(3Z,7Z,11Z)-N-buta-1,3-dien-2-yltrideca-3,7,11-trien-1-imine
CID 89317828
N-[(2Z,4E)-4-ethylhexa-2,4-dien-3-yl]propan-1-imine
CID 89881302
4,4-Dimethyl-10-propan-2-yl-3-azabicyclo[5.5.0]dodeca-1(12),2,5,7,9-pentaene
CID 90685841
3-methyl-6-[(4E)-nona-2,4,6-trien-4-yl]-3,4-dihydropyridine
CID 90880500
3,7-dimethyl-3H-azepine
CID 90898993
2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
CID 91190312

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine?
The IUPAC name of 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine (CID 123926639) is 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine.
What is the SMILES notation for 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine?
The canonical SMILES for 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine is CCC1C=CC=C(C2=CCC(C)C=C=C2)N=C1.
What is the InChIKey of 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine?
The InChIKey is ILZPOCYZAZLJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N/c1-3-14-7-5-9-16(17-12-14)15-8-4-6-13(2)10-11-15/h5-9,11-14H,3,10H2,1-2H3.
What are the key properties of 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine?
3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine has a molecular weight of 225.34 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(4-methylcyclohepta-1,5,6-trien-1-yl)-3H-azepine is sourced from PubChem (CID 123926639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).