2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile

C16H22N2 — CID 79847041

IUPAC2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CCCCC2(C)C)c1
InChIInChI=1S/C16H22N2/c1-13-7-6-8-14(11-13)18-16(12-17)10-5-4-9-15(16,2)3/h6-8,11,18H,4-5,9-10H2,1-3H3
InChIKeyGAYGQHSPZFHIGS-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.27
Rot. Bonds2

About 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile

2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile (PubChem CID 79847041) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
PubChem CID79847041
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
SMILESCc1cccc(NC2(C#N)CCCCC2(C)C)c1
InChIInChI=1S/C16H22N2/c1-13-7-6-8-14(11-13)18-16(12-17)10-5-4-9-15(16,2)3/h6-8,11,18H,4-5,9-10H2,1-3H3
InChIKeyGAYGQHSPZFHIGS-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile (CID 79847041) is 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile is Cc1cccc(NC2(C#N)CCCCC2(C)C)c1.
What is the InChIKey of 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
The InChIKey is GAYGQHSPZFHIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-7-6-8-14(11-13)18-16(12-17)10-5-4-9-15(16,2)3/h6-8,11,18H,4-5,9-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile?
2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79847041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).