1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane

C17H28N2 — CID 117016490

IUPAC1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane
SMILESCCc1cccc(C)c1N1CCCCNC(C)(C)C1
InChIInChI=1S/C17H28N2/c1-5-15-10-8-9-14(2)16(15)19-12-7-6-11-18-17(3,4)13-19/h8-10,18H,5-7,11-13H2,1-4H3
InChIKeyHUECBIXBAJUCJU-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.53
Rot. Bonds2

About 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane

1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane (PubChem CID 117016490) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane.

Molecular Properties

Compound Name1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane
PubChem CID117016490
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane
SMILESCCc1cccc(C)c1N1CCCCNC(C)(C)C1
InChIInChI=1S/C17H28N2/c1-5-15-10-8-9-14(2)16(15)19-12-7-6-11-18-17(3,4)13-19/h8-10,18H,5-7,11-13H2,1-4H3
InChIKeyHUECBIXBAJUCJU-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
4-(2-ethyl-6-methylphenyl)-7,7-dimethyl-1,4-diazepan-5-one
CID 117023411
1-(2,6-diethylphenyl)piperidine
CID 10608826
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
1-(2-ethyl-6-methylphenyl)azetidin-3-amine
CID 117002804
1-(2-ethyl-6-methylphenyl)-3-methyl-1,4-diazocan-2-one
CID 117016262
methyl 1-(2-ethyl-6-methylphenyl)pyrrolidine-3-carboxylate
CID 117028348
1-[(3-ethyl-2-pyridinyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 82745597
4-(2,6-dimethylphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023674
cyclohexyl-[4-(2-ethyl-6-methylphenyl)piperazin-1-yl]methanone
CID 113075979
4-amino-1-(2-ethyl-6-methylphenyl)piperidine-4-carboxylic acid
CID 117011778

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane?
The IUPAC name of 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane (CID 117016490) is 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane.
What is the SMILES notation for 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane?
The canonical SMILES for 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane is CCc1cccc(C)c1N1CCCCNC(C)(C)C1.
What is the InChIKey of 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane?
The InChIKey is HUECBIXBAJUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-5-15-10-8-9-14(2)16(15)19-12-7-6-11-18-17(3,4)13-19/h8-10,18H,5-7,11-13H2,1-4H3.
What are the key properties of 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane?
1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane has a molecular weight of 260.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-6-methylphenyl)-3,3-dimethyl-1,4-diazocane is sourced from PubChem (CID 117016490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).