2-phenyl-1,4-diazepane

C11H16N2 — CID 2771750

IUPAC2-phenyl-1,4-diazepane
SMILESc1ccc(C2CNCCCN2)cc1
InChIInChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2
InChIKeyPQOLMVXRIQLMNF-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.31
Rot. Bonds1

About 2-phenyl-1,4-diazepane

2-phenyl-1,4-diazepane (PubChem CID 2771750) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-phenyl-1,4-diazepane.

Molecular Properties

Compound Name2-phenyl-1,4-diazepane
PubChem CID2771750
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-phenyl-1,4-diazepane
SMILESc1ccc(C2CNCCCN2)cc1
InChIInChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2
InChIKeyPQOLMVXRIQLMNF-UHFFFAOYSA-N
XLogP1.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,4-diazepane?
The IUPAC name of 2-phenyl-1,4-diazepane (CID 2771750) is 2-phenyl-1,4-diazepane.
What is the SMILES notation for 2-phenyl-1,4-diazepane?
The canonical SMILES for 2-phenyl-1,4-diazepane is c1ccc(C2CNCCCN2)cc1.
What is the InChIKey of 2-phenyl-1,4-diazepane?
The InChIKey is PQOLMVXRIQLMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2.
What are the key properties of 2-phenyl-1,4-diazepane?
2-phenyl-1,4-diazepane has a molecular weight of 176.26 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,4-diazepane is sourced from PubChem (CID 2771750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).