2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile

C16H22N2 — CID 114016891

IUPAC2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCCC(C)(C)CC2)c(C#N)c1
InChIInChI=1S/C16H22N2/c1-13-5-6-15(14(11-13)12-17)18-9-4-7-16(2,3)8-10-18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyATXIHWWPSRNESL-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.88
Rot. Bonds1

About 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile

2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile (PubChem CID 114016891) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile
PubChem CID114016891
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCCC(C)(C)CC2)c(C#N)c1
InChIInChI=1S/C16H22N2/c1-13-5-6-15(14(11-13)12-17)18-9-4-7-16(2,3)8-10-18/h5-6,11H,4,7-10H2,1-3H3
InChIKeyATXIHWWPSRNESL-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile (CID 114016891) is 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile is Cc1ccc(N2CCCC(C)(C)CC2)c(C#N)c1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile?
The InChIKey is ATXIHWWPSRNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-5-6-15(14(11-13)12-17)18-9-4-7-16(2,3)8-10-18/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile?
2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-5-methylbenzonitrile is sourced from PubChem (CID 114016891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).