4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile

C18H26N2O — CID 106788101

IUPAC4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile
SMILESCCC1CCC(N(C)Cc2ccc(C#N)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O/c1-4-14-6-9-17(10-7-14)20(2)13-15-5-8-16(12-19)18(11-15)21-3/h5,8,11,14,17H,4,6-7,9-10,13H2,1-3H3
InChIKeyXQJFYKWJPMDWKR-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.97
Rot. Bonds5

About 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile

4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106788101) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile
PubChem CID106788101
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile
SMILESCCC1CCC(N(C)Cc2ccc(C#N)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O/c1-4-14-6-9-17(10-7-14)20(2)13-15-5-8-16(12-19)18(11-15)21-3/h5,8,11,14,17H,4,6-7,9-10,13H2,1-3H3
InChIKeyXQJFYKWJPMDWKR-UHFFFAOYSA-N
XLogP3.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile (CID 106788101) is 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile is CCC1CCC(N(C)Cc2ccc(C#N)c(OC)c2)CC1.
What is the InChIKey of 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is XQJFYKWJPMDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-14-6-9-17(10-7-14)20(2)13-15-5-8-16(12-19)18(11-15)21-3/h5,8,11,14,17H,4,6-7,9-10,13H2,1-3H3.
What are the key properties of 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile?
4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).