1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane

C15H24N2O2 — CID 117014759

IUPAC1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane
SMILESCOc1ccc(N2CCCNCCC2C)c(OC)c1
InChIInChI=1S/C15H24N2O2/c1-12-7-9-16-8-4-10-17(12)14-6-5-13(18-2)11-15(14)19-3/h5-6,11-12,16H,4,7-10H2,1-3H3
InChIKeyPSDMTABQLGTXQM-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.28
Rot. Bonds3

About 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane

1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane (PubChem CID 117014759) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane
PubChem CID117014759
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane
SMILESCOc1ccc(N2CCCNCCC2C)c(OC)c1
InChIInChI=1S/C15H24N2O2/c1-12-7-9-16-8-4-10-17(12)14-6-5-13(18-2)11-15(14)19-3/h5-6,11-12,16H,4,7-10H2,1-3H3
InChIKeyPSDMTABQLGTXQM-UHFFFAOYSA-N
XLogP2.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-methyl-1,5-diazocane
CID 117014758
1-(2,4-dimethoxyphenyl)-2-methyl-1,4-diazepane
CID 82297543
1-(2-methoxy-5-methylphenyl)-7-methyl-1,4-diazepane
CID 82290876
1-(2,5-dimethoxyphenyl)-2-methylpiperazine
CID 64938786
1-(2,4-dimethoxyphenyl)-2-propan-2-ylpiperazine
CID 64938228
1-(2-bromophenyl)-2-methyl-1,5-diazocane
CID 117014767
ethane;1-(2-methoxy-4-methylphenyl)-2-methylpiperazine
CID 155709453
9-(2,4-dimethoxyphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720607
N-[1-(2,4-dimethoxyphenyl)ethyl]azepan-4-amine
CID 103981019
2-(1,4-diazepan-1-yl)-2-(2,4-dimethoxyphenyl)acetonitrile
CID 61006490
3-cyclopropyl-1-(2,4-dimethoxyphenyl)piperazine
CID 64924196
1-(2,4-dimethoxyphenyl)-3,3-dimethylpiperazine
CID 64924000

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane (CID 117014759) is 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane is COc1ccc(N2CCCNCCC2C)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane?
The InChIKey is PSDMTABQLGTXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-12-7-9-16-8-4-10-17(12)14-6-5-13(18-2)11-15(14)19-3/h5-6,11-12,16H,4,7-10H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane?
1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane has a molecular weight of 264.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane is sourced from PubChem (CID 117014759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).