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

C17H28N2 — CID 117014652

IUPAC4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane
SMILESCC(C)c1ccccc1N1CCCNC(C)(C)CC1
InChIInChI=1S/C17H28N2/c1-14(2)15-8-5-6-9-16(15)19-12-7-11-18-17(3,4)10-13-19/h5-6,8-9,14,18H,7,10-13H2,1-4H3
InChIKeyCZIHBFDPUDYHQZ-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.78
Rot. Bonds2

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

4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane (PubChem CID 117014652) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane
PubChem CID117014652
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane
SMILESCC(C)c1ccccc1N1CCCNC(C)(C)CC1
InChIInChI=1S/C17H28N2/c1-14(2)15-8-5-6-9-16(15)19-12-7-11-18-17(3,4)10-13-19/h5-6,8-9,14,18H,7,10-13H2,1-4H3
InChIKeyCZIHBFDPUDYHQZ-UHFFFAOYSA-N
XLogP3.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
CID 117023755
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
3,3-diethyl-1-(2-propan-2-ylphenyl)-1,4-diazepane
CID 64940555
4,4-difluoro-1-(2-propan-2-ylphenyl)piperidine
CID 117007764
1-(2-propan-2-ylphenyl)piperazine
CID 3608822
3,3-dimethyl-1-(2-propan-2-ylphenyl)pyrrolidine
CID 174262939
3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
CID 117016339
1-(2-iodophenyl)-3,3-dimethyl-1,4-diazepane
CID 64945365
1-(4-ethylphenyl)-4,4-dimethyl-1,5-diazocane
CID 117014650
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
[4,4-dimethyl-1-(2-propan-2-ylphenyl)piperidin-3-yl]methanol
CID 117025849

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane?
The IUPAC name of 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane (CID 117014652) is 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane.
What is the SMILES notation for 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane?
The canonical SMILES for 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane is CC(C)c1ccccc1N1CCCNC(C)(C)CC1.
What is the InChIKey of 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane?
The InChIKey is CZIHBFDPUDYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-14(2)15-8-5-6-9-16(15)19-12-7-11-18-17(3,4)10-13-19/h5-6,8-9,14,18H,7,10-13H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane?
4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane has a molecular weight of 260.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-propan-2-ylphenyl)-1,5-diazocane is sourced from PubChem (CID 117014652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).