1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine

C8H16N2 — CID 89372780

IUPAC1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine
SMILESCCN1C=CCN(C)CC1
InChIInChI=1S/C8H16N2/c1-3-10-6-4-5-9(2)7-8-10/h4,6H,3,5,7-8H2,1-2H3
InChIKeyBXKWFEXVABLYSK-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.77
Rot. Bonds1

About 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine

1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine (PubChem CID 89372780) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine.

Molecular Properties

Compound Name1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine
PubChem CID89372780
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine
SMILESCCN1C=CCN(C)CC1
InChIInChI=1S/C8H16N2/c1-3-10-6-4-5-9(2)7-8-10/h4,6H,3,5,7-8H2,1-2H3
InChIKeyBXKWFEXVABLYSK-UHFFFAOYSA-N
XLogP0.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine?
The IUPAC name of 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine (CID 89372780) is 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine.
What is the SMILES notation for 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine?
The canonical SMILES for 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine is CCN1C=CCN(C)CC1.
What is the InChIKey of 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine?
The InChIKey is BXKWFEXVABLYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-3-10-6-4-5-9(2)7-8-10/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine?
1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine has a molecular weight of 140.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-3,5-dihydro-2H-1,4-diazepine is sourced from PubChem (CID 89372780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).