5-tert-butyl-3-ethyl-2-methyl-4H-azepine

C13H21N — CID 91471392

IUPAC5-tert-butyl-3-ethyl-2-methyl-4H-azepine
SMILESCCC1=C(C)N=CC=C(C(C)(C)C)C1
InChIInChI=1S/C13H21N/c1-6-11-9-12(13(3,4)5)7-8-14-10(11)2/h7-8H,6,9H2,1-5H3
InChIKeyJBVQHQIZVCJQLZ-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.12
Rot. Bonds1

About 5-tert-butyl-3-ethyl-2-methyl-4H-azepine

5-tert-butyl-3-ethyl-2-methyl-4H-azepine (PubChem CID 91471392) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-2-methyl-4H-azepine.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-2-methyl-4H-azepine
PubChem CID91471392
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name5-tert-butyl-3-ethyl-2-methyl-4H-azepine
SMILESCCC1=C(C)N=CC=C(C(C)(C)C)C1
InChIInChI=1S/C13H21N/c1-6-11-9-12(13(3,4)5)7-8-14-10(11)2/h7-8H,6,9H2,1-5H3
InChIKeyJBVQHQIZVCJQLZ-UHFFFAOYSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(2,2-Dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine
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CID 67715130
1,4,5,7,8,8-Hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
CID 91033383
2,4,6-Trimethyl-4-(3-methylbutyl)azepine
CID 91154019
(E)-N,3,5,5-tetramethylhex-2-en-1-imine
CID 122594331
ethane;(E)-N,3,5,5-tetramethylhex-2-en-1-imine
CID 143229921
ethane;N-[(1Z)-1-(4,5,5-trimethyl-2-methylidenecyclohex-3-en-1-ylidene)ethyl]ethanimine
CID 144094657
N-[(2E,7Z)-3,4,7-trimethyldeca-2,7-dien-2-yl]ethanimine
CID 156355500
2-ethyl-3-pent-4-enyl-4H-azepine
CID 167265018
2-Tert-butyl-6-(2,2-dimethylpropyl)-1-azacyclohepta-2,3,5,7-tetraene
CID 169848580
(2Z)-N-(3,3-dimethylpent-1-en-2-yl)-2-ethylidene-6-methylheptan-1-imine
CID 170050973
(E)-3-ethyl-N,6-dimethylhept-2-en-1-imine
CID 171833508

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-2-methyl-4H-azepine?
The IUPAC name of 5-tert-butyl-3-ethyl-2-methyl-4H-azepine (CID 91471392) is 5-tert-butyl-3-ethyl-2-methyl-4H-azepine.
What is the SMILES notation for 5-tert-butyl-3-ethyl-2-methyl-4H-azepine?
The canonical SMILES for 5-tert-butyl-3-ethyl-2-methyl-4H-azepine is CCC1=C(C)N=CC=C(C(C)(C)C)C1.
What is the InChIKey of 5-tert-butyl-3-ethyl-2-methyl-4H-azepine?
The InChIKey is JBVQHQIZVCJQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-6-11-9-12(13(3,4)5)7-8-14-10(11)2/h7-8H,6,9H2,1-5H3.
What are the key properties of 5-tert-butyl-3-ethyl-2-methyl-4H-azepine?
5-tert-butyl-3-ethyl-2-methyl-4H-azepine has a molecular weight of 191.32 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-2-methyl-4H-azepine is sourced from PubChem (CID 91471392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).