2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile

C17H24N2O — CID 107931305

IUPAC2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
SMILESCCC1CCC(O)(CNc2ccc(C)cc2C#N)CC1
InChIInChI=1S/C17H24N2O/c1-3-14-6-8-17(20,9-7-14)12-19-16-5-4-13(2)10-15(16)11-18/h4-5,10,14,19-20H,3,6-9,12H2,1-2H3
InChIKeyYQQJHVKNSJRMBQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.61
Rot. Bonds4

About 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile

2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile (PubChem CID 107931305) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
PubChem CID107931305
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile
SMILESCCC1CCC(O)(CNc2ccc(C)cc2C#N)CC1
InChIInChI=1S/C17H24N2O/c1-3-14-6-8-17(20,9-7-14)12-19-16-5-4-13(2)10-15(16)11-18/h4-5,10,14,19-20H,3,6-9,12H2,1-2H3
InChIKeyYQQJHVKNSJRMBQ-UHFFFAOYSA-N
XLogP3.61
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
2-[(1-hydroxycycloheptyl)methylamino]-5-methylbenzonitrile
CID 107931306
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
4-ethyl-1-[[(5-methyl-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 65120298
1-[(4-amino-2-iodoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 66095013
5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
CID 107931532
1-[(2-amino-4-methylanilino)methyl]-4-methylcyclohexan-1-ol
CID 65115401
4-ethyl-1-[[(5-methylpyrimidin-2-yl)amino]methyl]cyclohexan-1-ol
CID 65120061
1-[[(2-chloro-4-methylphenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 106862776
1-[(3-aminoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 65116709
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
4-ethyl-1-[(3-methyl-5-nitroanilino)methyl]cyclohexan-1-ol
CID 115981396

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile (CID 107931305) is 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile is CCC1CCC(O)(CNc2ccc(C)cc2C#N)CC1.
What is the InChIKey of 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile?
The InChIKey is YQQJHVKNSJRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-3-14-6-8-17(20,9-7-14)12-19-16-5-4-13(2)10-15(16)11-18/h4-5,10,14,19-20H,3,6-9,12H2,1-2H3.
What are the key properties of 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile?
2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107931305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).