2-tert-butyl-6-prop-1-en-2-yl-3H-azepine

C13H19N — CID 123666698

IUPAC2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=CN=C(C(C)(C)C)CC=C1
InChIInChI=1S/C13H19N/c1-10(2)11-7-6-8-12(14-9-11)13(3,4)5/h6-7,9H,1,8H2,2-5H3
InChIKeyYUUPXWUHFCAJIB-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.89
Rot. Bonds1

About 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine

2-tert-butyl-6-prop-1-en-2-yl-3H-azepine (PubChem CID 123666698) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine.

Molecular Properties

Compound Name2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
PubChem CID123666698
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
SMILESC=C(C)C1=CN=C(C(C)(C)C)CC=C1
InChIInChI=1S/C13H19N/c1-10(2)11-7-6-8-12(14-9-11)13(3,4)5/h6-7,9H,1,8H2,2-5H3
InChIKeyYUUPXWUHFCAJIB-UHFFFAOYSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
Methyl(ethyl) 3h azepine
CID 91189360
2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
CID 91015106
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
2-(3,3-dimethylbutyl)-4H-pyridin-4-ide;2-methylpropane;bis(vanadium);vanadium(2+)
CID 58055106
6-(3,3-dimethylbutyl)-3H-pyridin-3-ide;2-methylpropane;bis(vanadium);vanadium(2+)
CID 58055324
2,4,5-trimethyl-3H-azepine
CID 60088107
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine?
The IUPAC name of 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine (CID 123666698) is 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine.
What is the SMILES notation for 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine?
The canonical SMILES for 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine is C=C(C)C1=CN=C(C(C)(C)C)CC=C1.
What is the InChIKey of 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine?
The InChIKey is YUUPXWUHFCAJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-10(2)11-7-6-8-12(14-9-11)13(3,4)5/h6-7,9H,1,8H2,2-5H3.
What are the key properties of 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine?
2-tert-butyl-6-prop-1-en-2-yl-3H-azepine has a molecular weight of 189.30 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-prop-1-en-2-yl-3H-azepine is sourced from PubChem (CID 123666698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).