1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine

C11H22N2 — CID 59559358

IUPAC1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine
SMILESCC(C)N1C=CN(C(C)C)CCC1
InChIInChI=1S/C11H22N2/c1-10(2)12-6-5-7-13(9-8-12)11(3)4/h8-11H,5-7H2,1-4H3
InChIKeyYAVQVQUUYCFYHK-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.28
Rot. Bonds2

About 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine

1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine (PubChem CID 59559358) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine
PubChem CID59559358
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine
SMILESCC(C)N1C=CN(C(C)C)CCC1
InChIInChI=1S/C11H22N2/c1-10(2)12-6-5-7-13(9-8-12)11(3)4/h8-11H,5-7H2,1-4H3
InChIKeyYAVQVQUUYCFYHK-UHFFFAOYSA-N
XLogP2.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine (CID 59559358) is 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine is CC(C)N1C=CN(C(C)C)CCC1.
What is the InChIKey of 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is YAVQVQUUYCFYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-10(2)12-6-5-7-13(9-8-12)11(3)4/h8-11H,5-7H2,1-4H3.
What are the key properties of 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine?
1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 182.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 59559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).