5-methyl-3,7-di(propan-2-yl)-4H-azepine

C13H21N — CID 90769078

IUPAC5-methyl-3,7-di(propan-2-yl)-4H-azepine
SMILESCC1=CC(C(C)C)=NC=C(C(C)C)C1
InChIInChI=1S/C13H21N/c1-9(2)12-6-11(5)7-13(10(3)4)14-8-12/h7-10H,6H2,1-5H3
InChIKeyKAWWTFOLYDXYHT-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.97
Rot. Bonds2

About 5-methyl-3,7-di(propan-2-yl)-4H-azepine

5-methyl-3,7-di(propan-2-yl)-4H-azepine (PubChem CID 90769078) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 5-methyl-3,7-di(propan-2-yl)-4H-azepine.

Molecular Properties

Compound Name5-methyl-3,7-di(propan-2-yl)-4H-azepine
PubChem CID90769078
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name5-methyl-3,7-di(propan-2-yl)-4H-azepine
SMILESCC1=CC(C(C)C)=NC=C(C(C)C)C1
InChIInChI=1S/C13H21N/c1-9(2)12-6-11(5)7-13(10(3)4)14-8-12/h7-10H,6H2,1-5H3
InChIKeyKAWWTFOLYDXYHT-UHFFFAOYSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1E,4E)-2-fluoro-4-propan-2-yl-1-N-propan-2-ylidenehexa-1,4-diene-1,3-diimine
CID 129102967
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-N,4-di(propan-2-yl)hex-4-en-3-imine
CID 20647017
4,5-di(propan-2-yl)-2H-pyrrole
CID 22891060
2,3,5-tri(propan-2-yl)-2H-pyrrole
CID 58164648
2,4,5-tri(propan-2-yl)-2H-pyrrole
CID 58164706
4-methyl-5-propan-2-yl-2H-pyrrole
CID 58318552
4-methyl-2,5-di(propan-2-yl)-2H-pyrrole
CID 58402716
2-methyl-4,5-di(propan-2-yl)-3H-pyridin-3-ide;yttrium
CID 58763033
5-methyl-2,3-di(propan-2-yl)-4H-pyridin-4-ide;yttrium
CID 58763043
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,7-di(propan-2-yl)-4H-azepine?
The IUPAC name of 5-methyl-3,7-di(propan-2-yl)-4H-azepine (CID 90769078) is 5-methyl-3,7-di(propan-2-yl)-4H-azepine.
What is the SMILES notation for 5-methyl-3,7-di(propan-2-yl)-4H-azepine?
The canonical SMILES for 5-methyl-3,7-di(propan-2-yl)-4H-azepine is CC1=CC(C(C)C)=NC=C(C(C)C)C1.
What is the InChIKey of 5-methyl-3,7-di(propan-2-yl)-4H-azepine?
The InChIKey is KAWWTFOLYDXYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-9(2)12-6-11(5)7-13(10(3)4)14-8-12/h7-10H,6H2,1-5H3.
What are the key properties of 5-methyl-3,7-di(propan-2-yl)-4H-azepine?
5-methyl-3,7-di(propan-2-yl)-4H-azepine has a molecular weight of 191.32 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,7-di(propan-2-yl)-4H-azepine is sourced from PubChem (CID 90769078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).