2-methyl-4-(4-propylazepan-1-yl)benzonitrile

C17H24N2 — CID 81282500

IUPAC2-methyl-4-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C17H24N2/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-16(13-18)14(2)12-17/h7-8,12,15H,3-6,9-11H2,1-2H3
InChIKeySQUHUJYCAJLOJE-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.27
Rot. Bonds3

About 2-methyl-4-(4-propylazepan-1-yl)benzonitrile

2-methyl-4-(4-propylazepan-1-yl)benzonitrile (PubChem CID 81282500) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methyl-4-(4-propylazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-propylazepan-1-yl)benzonitrile
PubChem CID81282500
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-methyl-4-(4-propylazepan-1-yl)benzonitrile
SMILESCCCC1CCCN(c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C17H24N2/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-16(13-18)14(2)12-17/h7-8,12,15H,3-6,9-11H2,1-2H3
InChIKeySQUHUJYCAJLOJE-UHFFFAOYSA-N
XLogP4.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propylazepan-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(4-propylazepan-1-yl)benzonitrile (CID 81282500) is 2-methyl-4-(4-propylazepan-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(4-propylazepan-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(4-propylazepan-1-yl)benzonitrile is CCCC1CCCN(c2ccc(C#N)c(C)c2)CC1.
What is the InChIKey of 2-methyl-4-(4-propylazepan-1-yl)benzonitrile?
The InChIKey is SQUHUJYCAJLOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-5-15-6-4-10-19(11-9-15)17-8-7-16(13-18)14(2)12-17/h7-8,12,15H,3-6,9-11H2,1-2H3.
What are the key properties of 2-methyl-4-(4-propylazepan-1-yl)benzonitrile?
2-methyl-4-(4-propylazepan-1-yl)benzonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propylazepan-1-yl)benzonitrile is sourced from PubChem (CID 81282500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).