3,7-dimethyl-5-(1-methylcycloundecyl)azocane

C21H41N — CID 155407572

IUPAC3,7-dimethyl-5-(1-methylcycloundecyl)azocane
SMILESCC1CNCC(C)CC(C2(C)CCCCCCCCCC2)C1
InChIInChI=1S/C21H41N/c1-18-14-20(15-19(2)17-22-16-18)21(3)12-10-8-6-4-5-7-9-11-13-21/h18-20,22H,4-17H2,1-3H3
InChIKeySKXZQJARHTUFTE-UHFFFAOYSA-N
MW307.57 g/mol
LogP6.18
Rot. Bonds1

About 3,7-dimethyl-5-(1-methylcycloundecyl)azocane

3,7-dimethyl-5-(1-methylcycloundecyl)azocane (PubChem CID 155407572) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is 3,7-dimethyl-5-(1-methylcycloundecyl)azocane.

Molecular Properties

Compound Name3,7-dimethyl-5-(1-methylcycloundecyl)azocane
PubChem CID155407572
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC Name3,7-dimethyl-5-(1-methylcycloundecyl)azocane
SMILESCC1CNCC(C)CC(C2(C)CCCCCCCCCC2)C1
InChIInChI=1S/C21H41N/c1-18-14-20(15-19(2)17-22-16-18)21(3)12-10-8-6-4-5-7-9-11-13-21/h18-20,22H,4-17H2,1-3H3
InChIKeySKXZQJARHTUFTE-UHFFFAOYSA-N
XLogP6.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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(3R,5S)-5-methylpiperidin-3-amine
CID 90290401
3-cyclohexyl-3-methylpiperidine;hydrochloride
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3-methyl-5-(3,3,5-trimethylcyclohexyl)piperidine
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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-(1-methylcycloundecyl)azocane?
The IUPAC name of 3,7-dimethyl-5-(1-methylcycloundecyl)azocane (CID 155407572) is 3,7-dimethyl-5-(1-methylcycloundecyl)azocane.
What is the SMILES notation for 3,7-dimethyl-5-(1-methylcycloundecyl)azocane?
The canonical SMILES for 3,7-dimethyl-5-(1-methylcycloundecyl)azocane is CC1CNCC(C)CC(C2(C)CCCCCCCCCC2)C1.
What is the InChIKey of 3,7-dimethyl-5-(1-methylcycloundecyl)azocane?
The InChIKey is SKXZQJARHTUFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N/c1-18-14-20(15-19(2)17-22-16-18)21(3)12-10-8-6-4-5-7-9-11-13-21/h18-20,22H,4-17H2,1-3H3.
What are the key properties of 3,7-dimethyl-5-(1-methylcycloundecyl)azocane?
3,7-dimethyl-5-(1-methylcycloundecyl)azocane has a molecular weight of 307.57 g/mol, XLogP of 6.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-(1-methylcycloundecyl)azocane is sourced from PubChem (CID 155407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).