2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile

C15H20N2O — CID 114002933

IUPAC2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
SMILESCOC1CCCC(Nc2cccc(C)c2C#N)C1
InChIInChI=1S/C15H20N2O/c1-11-5-3-8-15(14(11)10-16)17-12-6-4-7-13(9-12)18-2/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3
InChIKeyAZOJDLWPPSLCHP-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.24
Rot. Bonds3

About 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile

2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile (PubChem CID 114002933) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
PubChem CID114002933
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
SMILESCOC1CCCC(Nc2cccc(C)c2C#N)C1
InChIInChI=1S/C15H20N2O/c1-11-5-3-8-15(14(11)10-16)17-12-6-4-7-13(9-12)18-2/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3
InChIKeyAZOJDLWPPSLCHP-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile (CID 114002933) is 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile is COC1CCCC(Nc2cccc(C)c2C#N)C1.
What is the InChIKey of 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile?
The InChIKey is AZOJDLWPPSLCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-5-3-8-15(14(11)10-16)17-12-6-4-7-13(9-12)18-2/h3,5,8,12-13,17H,4,6-7,9H2,1-2H3.
What are the key properties of 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile?
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 114002933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).