6-ethyl-3-methyl-3-propan-2-ylazepine

C12H19N — CID 171542414

IUPAC6-ethyl-3-methyl-3-propan-2-ylazepine
SMILESCCC1=CN=CC(C)(C(C)C)C=C1
InChIInChI=1S/C12H19N/c1-5-11-6-7-12(4,10(2)3)9-13-8-11/h6-10H,5H2,1-4H3
InChIKeyFQBQGISMPMTYJB-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.58
Rot. Bonds2

About 6-ethyl-3-methyl-3-propan-2-ylazepine

6-ethyl-3-methyl-3-propan-2-ylazepine (PubChem CID 171542414) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-ethyl-3-methyl-3-propan-2-ylazepine.

Molecular Properties

Compound Name6-ethyl-3-methyl-3-propan-2-ylazepine
PubChem CID171542414
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-ethyl-3-methyl-3-propan-2-ylazepine
SMILESCCC1=CN=CC(C)(C(C)C)C=C1
InChIInChI=1S/C12H19N/c1-5-11-6-7-12(4,10(2)3)9-13-8-11/h6-10H,5H2,1-4H3
InChIKeyFQBQGISMPMTYJB-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 6-ethyl-3-methyl-3-propan-2-ylazepine?
The IUPAC name of 6-ethyl-3-methyl-3-propan-2-ylazepine (CID 171542414) is 6-ethyl-3-methyl-3-propan-2-ylazepine.
What is the SMILES notation for 6-ethyl-3-methyl-3-propan-2-ylazepine?
The canonical SMILES for 6-ethyl-3-methyl-3-propan-2-ylazepine is CCC1=CN=CC(C)(C(C)C)C=C1.
What is the InChIKey of 6-ethyl-3-methyl-3-propan-2-ylazepine?
The InChIKey is FQBQGISMPMTYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-5-11-6-7-12(4,10(2)3)9-13-8-11/h6-10H,5H2,1-4H3.
What are the key properties of 6-ethyl-3-methyl-3-propan-2-ylazepine?
6-ethyl-3-methyl-3-propan-2-ylazepine 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 6-ethyl-3-methyl-3-propan-2-ylazepine is sourced from PubChem (CID 171542414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).