2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile

C16H22N2 — CID 63512288

IUPAC2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N(C)CC2CCCCC2)c1
InChIInChI=1S/C16H22N2/c1-13-8-9-15(11-17)16(10-13)18(2)12-14-6-4-3-5-7-14/h8-10,14H,3-7,12H2,1-2H3
InChIKeySPNRLPYWHVJQCS-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.88
Rot. Bonds3

About 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile

2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile (PubChem CID 63512288) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
PubChem CID63512288
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N(C)CC2CCCCC2)c1
InChIInChI=1S/C16H22N2/c1-13-8-9-15(11-17)16(10-13)18(2)12-14-6-4-3-5-7-14/h8-10,14H,3-7,12H2,1-2H3
InChIKeySPNRLPYWHVJQCS-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile?
The IUPAC name of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile (CID 63512288) is 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile.
What is the SMILES notation for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile?
The canonical SMILES for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile is Cc1ccc(C#N)c(N(C)CC2CCCCC2)c1.
What is the InChIKey of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile?
The InChIKey is SPNRLPYWHVJQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-8-9-15(11-17)16(10-13)18(2)12-14-6-4-3-5-7-14/h8-10,14H,3-7,12H2,1-2H3.
What are the key properties of 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile?
2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylmethyl(methyl)amino]-4-methylbenzonitrile is sourced from PubChem (CID 63512288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).