1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile

C15H20N2O — CID 54887116

IUPAC1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCC(C)C2)c1
InChIInChI=1S/C15H20N2O/c1-12-5-4-8-15(10-12,11-16)17-13-6-3-7-14(9-13)18-2/h3,6-7,9,12,17H,4-5,8,10H2,1-2H3
InChIKeyQJXFMGKZWLANFM-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.58
Rot. Bonds3

About 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile

1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile (PubChem CID 54887116) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
PubChem CID54887116
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile
SMILESCOc1cccc(NC2(C#N)CCCC(C)C2)c1
InChIInChI=1S/C15H20N2O/c1-12-5-4-8-15(10-12,11-16)17-13-6-3-7-14(9-13)18-2/h3,6-7,9,12,17H,4-5,8,10H2,1-2H3
InChIKeyQJXFMGKZWLANFM-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile (CID 54887116) is 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile is COc1cccc(NC2(C#N)CCCC(C)C2)c1.
What is the InChIKey of 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is QJXFMGKZWLANFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-5-4-8-15(10-12,11-16)17-13-6-3-7-14(9-13)18-2/h3,6-7,9,12,17H,4-5,8,10H2,1-2H3.
What are the key properties of 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile?
1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyanilino)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 54887116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).