2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

C11H14N2 — CID 576157

IUPAC2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESc1ccc(C2=NCCCCN2)cc1
InChIInChI=1S/C11H14N2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyYPSSKZYWAMIXNE-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.82
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 576157) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID576157
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESc1ccc(C2=NCCCCN2)cc1
InChIInChI=1S/C11H14N2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyYPSSKZYWAMIXNE-UHFFFAOYSA-N
XLogP1.82
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 576157) is 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is c1ccc(C2=NCCCCN2)cc1.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is YPSSKZYWAMIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2,(H,12,13).
What are the key properties of 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 174.25 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 576157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).