5-benzyldiazepane

C12H18N2 — CID 154443129

IUPAC5-benzyldiazepane
SMILESc1ccc(CC2CCNNCC2)cc1
InChIInChI=1S/C12H18N2/c1-2-4-11(5-3-1)10-12-6-8-13-14-9-7-12/h1-5,12-14H,6-10H2
InChIKeyHLPRFPFAEYMJRK-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.73
Rot. Bonds2

About 5-benzyldiazepane

5-benzyldiazepane (PubChem CID 154443129) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 5-benzyldiazepane.

Molecular Properties

Compound Name5-benzyldiazepane
PubChem CID154443129
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name5-benzyldiazepane
SMILESc1ccc(CC2CCNNCC2)cc1
InChIInChI=1S/C12H18N2/c1-2-4-11(5-3-1)10-12-6-8-13-14-9-7-12/h1-5,12-14H,6-10H2
InChIKeyHLPRFPFAEYMJRK-UHFFFAOYSA-N
XLogP1.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyldiazepane?
The IUPAC name of 5-benzyldiazepane (CID 154443129) is 5-benzyldiazepane.
What is the SMILES notation for 5-benzyldiazepane?
The canonical SMILES for 5-benzyldiazepane is c1ccc(CC2CCNNCC2)cc1.
What is the InChIKey of 5-benzyldiazepane?
The InChIKey is HLPRFPFAEYMJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-4-11(5-3-1)10-12-6-8-13-14-9-7-12/h1-5,12-14H,6-10H2.
What are the key properties of 5-benzyldiazepane?
5-benzyldiazepane has a molecular weight of 190.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyldiazepane is sourced from PubChem (CID 154443129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).