4,5-dimethyl-3H-azepine;ethane

C10H17N — CID 142226991

IUPAC4,5-dimethyl-3H-azepine;ethane
SMILESCC.CC1=C(C)CC=NC=C1
InChIInChI=1S/C8H11N.C2H6/c1-7-3-5-9-6-4-8(7)2;1-2/h3,5-6H,4H2,1-2H3;1-2H3
InChIKeyREOOGEPWSOHXJY-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.34
Rot. Bonds

About 4,5-dimethyl-3H-azepine;ethane

4,5-dimethyl-3H-azepine;ethane (PubChem CID 142226991) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 4,5-dimethyl-3H-azepine;ethane.

Molecular Properties

Compound Name4,5-dimethyl-3H-azepine;ethane
PubChem CID142226991
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name4,5-dimethyl-3H-azepine;ethane
SMILESCC.CC1=C(C)CC=NC=C1
InChIInChI=1S/C8H11N.C2H6/c1-7-3-5-9-6-4-8(7)2;1-2/h3,5-6H,4H2,1-2H3;1-2H3
InChIKeyREOOGEPWSOHXJY-UHFFFAOYSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3H-azepine;ethane?
The IUPAC name of 4,5-dimethyl-3H-azepine;ethane (CID 142226991) is 4,5-dimethyl-3H-azepine;ethane.
What is the SMILES notation for 4,5-dimethyl-3H-azepine;ethane?
The canonical SMILES for 4,5-dimethyl-3H-azepine;ethane is CC.CC1=C(C)CC=NC=C1.
What is the InChIKey of 4,5-dimethyl-3H-azepine;ethane?
The InChIKey is REOOGEPWSOHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2H6/c1-7-3-5-9-6-4-8(7)2;1-2/h3,5-6H,4H2,1-2H3;1-2H3.
What are the key properties of 4,5-dimethyl-3H-azepine;ethane?
4,5-dimethyl-3H-azepine;ethane has a molecular weight of 151.25 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3H-azepine;ethane is sourced from PubChem (CID 142226991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).