2-ethyl-4-methyl-6-propan-2-yl-4H-azepine

C12H19N — CID 91195941

IUPAC2-ethyl-4-methyl-6-propan-2-yl-4H-azepine
SMILESCCC1=CC(C)C=C(C(C)C)C=N1
InChIInChI=1S/C12H19N/c1-5-12-7-10(4)6-11(8-13-12)9(2)3/h6-10H,5H2,1-4H3
InChIKeyZLFMVCFIQSMQGK-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.58
Rot. Bonds2

About 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine

2-ethyl-4-methyl-6-propan-2-yl-4H-azepine (PubChem CID 91195941) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-propan-2-yl-4H-azepine
PubChem CID91195941
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-ethyl-4-methyl-6-propan-2-yl-4H-azepine
SMILESCCC1=CC(C)C=C(C(C)C)C=N1
InChIInChI=1S/C12H19N/c1-5-12-7-10(4)6-11(8-13-12)9(2)3/h6-10H,5H2,1-4H3
InChIKeyZLFMVCFIQSMQGK-UHFFFAOYSA-N
XLogP3.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine?
The IUPAC name of 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine (CID 91195941) is 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine.
What is the SMILES notation for 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine?
The canonical SMILES for 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine is CCC1=CC(C)C=C(C(C)C)C=N1.
What is the InChIKey of 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine?
The InChIKey is ZLFMVCFIQSMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-5-12-7-10(4)6-11(8-13-12)9(2)3/h6-10H,5H2,1-4H3.
What are the key properties of 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine?
2-ethyl-4-methyl-6-propan-2-yl-4H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-propan-2-yl-4H-azepine is sourced from PubChem (CID 91195941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).