3-ethyl-6-methyl-4H-azepine

C9H13N — CID 123879635

IUPAC3-ethyl-6-methyl-4H-azepine
SMILESCCC1=CN=CC(C)=CC1
InChIInChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyYUVZIARAERCMBS-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds1

About 3-ethyl-6-methyl-4H-azepine

3-ethyl-6-methyl-4H-azepine (PubChem CID 123879635) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-ethyl-6-methyl-4H-azepine.

Molecular Properties

Compound Name3-ethyl-6-methyl-4H-azepine
PubChem CID123879635
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-ethyl-6-methyl-4H-azepine
SMILESCCC1=CN=CC(C)=CC1
InChIInChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyYUVZIARAERCMBS-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1E)-N-Butyl-2-ethylhex-2-en-1-imine
CID 71362789
3-methyl-6-(trifluoromethyl)-4H-azepine
CID 138629228
3-fluoro-6-propan-2-yl-4H-azepine
CID 167012471
3,6-ditert-butyl-4H-azepine
CID 14927387
N-(2-ethyl-2-hexenylidene)propylamine
CID 129806324
(E)-N,2-dimethylpent-2-en-1-imine
CID 12475952
6-propyl-3H-azepine
CID 53671035
5,6-dimethyl-3H-azepine
CID 54481058
5-Propyl-2,3-dihydropyridine
CID 67965940
6-methyl-3,4-dihydro-2H-azepine
CID 68099593
4-methyl-5,6-dihydro-2H-azepine
CID 68099617
3,6-dimethyl-3,4-dihydro-2H-azepine
CID 68383414

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-4H-azepine?
The IUPAC name of 3-ethyl-6-methyl-4H-azepine (CID 123879635) is 3-ethyl-6-methyl-4H-azepine.
What is the SMILES notation for 3-ethyl-6-methyl-4H-azepine?
The canonical SMILES for 3-ethyl-6-methyl-4H-azepine is CCC1=CN=CC(C)=CC1.
What is the InChIKey of 3-ethyl-6-methyl-4H-azepine?
The InChIKey is YUVZIARAERCMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-4H-azepine?
3-ethyl-6-methyl-4H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-4H-azepine is sourced from PubChem (CID 123879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).