4-(azepan-1-yl)-2-ethylbenzonitrile

C15H20N2 — CID 84692086

IUPAC4-(azepan-1-yl)-2-ethylbenzonitrile
SMILESCCc1cc(N2CCCCCC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-2-13-11-15(8-7-14(13)12-16)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyINBBIZUYIFQIRQ-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.50
Rot. Bonds2

About 4-(azepan-1-yl)-2-ethylbenzonitrile

4-(azepan-1-yl)-2-ethylbenzonitrile (PubChem CID 84692086) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-ethylbenzonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-ethylbenzonitrile
PubChem CID84692086
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name4-(azepan-1-yl)-2-ethylbenzonitrile
SMILESCCc1cc(N2CCCCCC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-2-13-11-15(8-7-14(13)12-16)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3
InChIKeyINBBIZUYIFQIRQ-UHFFFAOYSA-N
XLogP3.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-ethylbenzonitrile?
The IUPAC name of 4-(azepan-1-yl)-2-ethylbenzonitrile (CID 84692086) is 4-(azepan-1-yl)-2-ethylbenzonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-ethylbenzonitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-ethylbenzonitrile is CCc1cc(N2CCCCCC2)ccc1C#N.
What is the InChIKey of 4-(azepan-1-yl)-2-ethylbenzonitrile?
The InChIKey is INBBIZUYIFQIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-2-13-11-15(8-7-14(13)12-16)17-9-5-3-4-6-10-17/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 4-(azepan-1-yl)-2-ethylbenzonitrile?
4-(azepan-1-yl)-2-ethylbenzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-ethylbenzonitrile is sourced from PubChem (CID 84692086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).