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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Related Compounds

4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane
CID 117014652
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
4,4-difluoro-1-(2-propan-2-ylphenyl)piperidine
CID 117007764
3,3-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidine
CID 174262939
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
[4,4-dimethyl-1-(2-propan-2-ylphenyl)piperidin-3-yl]methanol
CID 117025849
3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
CID 64940555
1-[2-(4,4-dimethylpiperidin-1-yl)phenyl]-N-methylethanamine
CID 62936574
3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
CID 117016339
3-(2-methylpropyl)-1-(2-propan-2-ylphenyl)piperazine
CID 64923787
(1S)-1-[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethanol
CID 78941147
2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethanol
CID 117028316

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).