2,5,5-trimethyl-6-propyl-1,3-diazepine

C11H18N2 — CID 90981818

IUPAC2,5,5-trimethyl-6-propyl-1,3-diazepine
SMILESCCCC1=CN=C(C)N=CC1(C)C
InChIInChI=1S/C11H18N2/c1-5-6-10-7-12-9(2)13-8-11(10,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRIECWCDZHCBNSP-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.20
Rot. Bonds2

About 2,5,5-trimethyl-6-propyl-1,3-diazepine

2,5,5-trimethyl-6-propyl-1,3-diazepine (PubChem CID 90981818) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,5,5-trimethyl-6-propyl-1,3-diazepine.

Molecular Properties

Compound Name2,5,5-trimethyl-6-propyl-1,3-diazepine
PubChem CID90981818
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2,5,5-trimethyl-6-propyl-1,3-diazepine
SMILESCCCC1=CN=C(C)N=CC1(C)C
InChIInChI=1S/C11H18N2/c1-5-6-10-7-12-9(2)13-8-11(10,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRIECWCDZHCBNSP-UHFFFAOYSA-N
XLogP3.20
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-6-propyl-1,3-diazepine?
The IUPAC name of 2,5,5-trimethyl-6-propyl-1,3-diazepine (CID 90981818) is 2,5,5-trimethyl-6-propyl-1,3-diazepine.
What is the SMILES notation for 2,5,5-trimethyl-6-propyl-1,3-diazepine?
The canonical SMILES for 2,5,5-trimethyl-6-propyl-1,3-diazepine is CCCC1=CN=C(C)N=CC1(C)C.
What is the InChIKey of 2,5,5-trimethyl-6-propyl-1,3-diazepine?
The InChIKey is RIECWCDZHCBNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-6-10-7-12-9(2)13-8-11(10,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,5,5-trimethyl-6-propyl-1,3-diazepine?
2,5,5-trimethyl-6-propyl-1,3-diazepine has a molecular weight of 178.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-6-propyl-1,3-diazepine is sourced from PubChem (CID 90981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).