1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane

C16H26N2 — CID 64945081

IUPAC1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(C)(C)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2/c1-4-16(2,3)18-12-8-11-17-15(13-18)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3
InChIKeyZPFGZZKECWZBDQ-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.21
Rot. Bonds3

About 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane

1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane (PubChem CID 64945081) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
PubChem CID64945081
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(C)(C)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C16H26N2/c1-4-16(2,3)18-12-8-11-17-15(13-18)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3
InChIKeyZPFGZZKECWZBDQ-UHFFFAOYSA-N
XLogP3.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane (CID 64945081) is 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane is CCC(C)(C)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The InChIKey is ZPFGZZKECWZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-16(2,3)18-12-8-11-17-15(13-18)14-9-6-5-7-10-14/h5-7,9-10,15,17H,4,8,11-13H2,1-3H3.
What are the key properties of 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64945081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).