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

C17H28N2 — CID 64944879

IUPAC3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(C)(C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-5-16(2,3)19-13-9-12-18-17(4,14-19)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3
InChIKeyKLQUMUJPRDFRLH-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.39
Rot. Bonds3

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

3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane (PubChem CID 64944879) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
PubChem CID64944879
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane
SMILESCCC(C)(C)N1CCCNC(C)(c2ccccc2)C1
InChIInChI=1S/C17H28N2/c1-5-16(2,3)19-13-9-12-18-17(4,14-19)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3
InChIKeyKLQUMUJPRDFRLH-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The IUPAC name of 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane (CID 64944879) is 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane.
What is the SMILES notation for 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The canonical SMILES for 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane is CCC(C)(C)N1CCCNC(C)(c2ccccc2)C1.
What is the InChIKey of 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
The InChIKey is KLQUMUJPRDFRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-16(2,3)19-13-9-12-18-17(4,14-19)15-10-7-6-8-11-15/h6-8,10-11,18H,5,9,12-14H2,1-4H3.
What are the key properties of 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane?
3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane has a molecular weight of 260.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylbutan-2-yl)-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).