4,5-dimethyl-6-propan-2-yl-4H-azepine

C11H17N — CID 123169431

IUPAC4,5-dimethyl-6-propan-2-yl-4H-azepine
SMILESCC1=C(C(C)C)C=NC=CC1C
InChIInChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3
InChIKeyHSFOSMYPBMEURQ-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.19
Rot. Bonds1

About 4,5-dimethyl-6-propan-2-yl-4H-azepine

4,5-dimethyl-6-propan-2-yl-4H-azepine (PubChem CID 123169431) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 4,5-dimethyl-6-propan-2-yl-4H-azepine.

Molecular Properties

Compound Name4,5-dimethyl-6-propan-2-yl-4H-azepine
PubChem CID123169431
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name4,5-dimethyl-6-propan-2-yl-4H-azepine
SMILESCC1=C(C(C)C)C=NC=CC1C
InChIInChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3
InChIKeyHSFOSMYPBMEURQ-UHFFFAOYSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-fluoro-6-propan-2-yl-4H-azepine
CID 129194067
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-fluoro-6-propan-2-yl-4H-azepine
CID 167012471
3,6-ditert-butyl-4H-azepine
CID 14927387
3,5-ditert-butyl-3H-azepine
CID 134891208
(2Z,6Z)-2,3-di(propan-2-yl)-1,5-diazocine
CID 58763006
3,6-dimethyl-3,4-dihydro-2H-azepine
CID 68383414
(1E)-2-Ethyl-N-(2-methylpropyl)hex-2-en-1-imine
CID 71343072
(3E)-3-(3-methylbut-2-enylidene)-4-methylidenepyridine
CID 88275820
(Z)-2-methyl-N-[(E)-prop-1-enyl]hex-4-en-3-imine
CID 88538244
(3E,4Z)-3,4-di(ethylidene)pyridine
CID 88552850
(Z,2E)-N,6-dimethyl-2-propylidenehept-3-en-1-imine
CID 88562301

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-azepine?
The IUPAC name of 4,5-dimethyl-6-propan-2-yl-4H-azepine (CID 123169431) is 4,5-dimethyl-6-propan-2-yl-4H-azepine.
What is the SMILES notation for 4,5-dimethyl-6-propan-2-yl-4H-azepine?
The canonical SMILES for 4,5-dimethyl-6-propan-2-yl-4H-azepine is CC1=C(C(C)C)C=NC=CC1C.
What is the InChIKey of 4,5-dimethyl-6-propan-2-yl-4H-azepine?
The InChIKey is HSFOSMYPBMEURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)11-7-12-6-5-9(3)10(11)4/h5-9H,1-4H3.
What are the key properties of 4,5-dimethyl-6-propan-2-yl-4H-azepine?
4,5-dimethyl-6-propan-2-yl-4H-azepine has a molecular weight of 163.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-propan-2-yl-4H-azepine is sourced from PubChem (CID 123169431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).