5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane

C16H26N2 — CID 117023755

IUPAC5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
SMILESCC(C)c1ccccc1N1CCNC(C)(C)CC1
InChIInChI=1S/C16H26N2/c1-13(2)14-7-5-6-8-15(14)18-11-9-16(3,4)17-10-12-18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyXCQVLOGDFRHOPO-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.39
Rot. Bonds2

About 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane

5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane (PubChem CID 117023755) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
PubChem CID117023755
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
SMILESCC(C)c1ccccc1N1CCNC(C)(C)CC1
InChIInChI=1S/C16H26N2/c1-13(2)14-7-5-6-8-15(14)18-11-9-16(3,4)17-10-12-18/h5-8,13,17H,9-12H2,1-4H3
InChIKeyXCQVLOGDFRHOPO-UHFFFAOYSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The IUPAC name of 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane (CID 117023755) is 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane.
What is the SMILES notation for 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The canonical SMILES for 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane is CC(C)c1ccccc1N1CCNC(C)(C)CC1.
What is the InChIKey of 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
The InChIKey is XCQVLOGDFRHOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13(2)14-7-5-6-8-15(14)18-11-9-16(3,4)17-10-12-18/h5-8,13,17H,9-12H2,1-4H3.
What are the key properties of 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane?
5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane has a molecular weight of 246.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane is sourced from PubChem (CID 117023755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).