2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile

C15H20N2O2 — CID 102632147

IUPAC2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)C2CCCCC2O)c1
InChIInChI=1S/C15H20N2O2/c1-17(13-5-3-4-6-15(13)18)14-9-12(19-2)8-7-11(14)10-16/h7-9,13,15,18H,3-6H2,1-2H3
InChIKeyAJKNCTJKRQBFEY-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.31
Rot. Bonds3

About 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile

2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile (PubChem CID 102632147) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
PubChem CID102632147
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N(C)C2CCCCC2O)c1
InChIInChI=1S/C15H20N2O2/c1-17(13-5-3-4-6-15(13)18)14-9-12(19-2)8-7-11(14)10-16/h7-9,13,15,18H,3-6H2,1-2H3
InChIKeyAJKNCTJKRQBFEY-UHFFFAOYSA-N
XLogP2.31
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 102632143
2-[(2-hydroxycyclohexyl)-methylamino]-5-(trifluoromethyl)benzonitrile
CID 102632167
2-[[2-(aminomethyl)cyclopentyl]-ethylamino]-4-methoxybenzonitrile
CID 81304710
methyl 2-(2-cyano-5-methoxy-N-methylanilino)acetate
CID 81299754
4-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 62983263
methyl 2-(2-cyano-5-methoxy-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 81296575
2-(N,3-dimethylanilino)-4-methoxybenzonitrile
CID 81299255
4-methoxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 81306441
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
2-(4-amino-3-methoxy-N-methylanilino)cyclohexan-1-ol
CID 102631429
2-[ethyl(piperidin-3-yl)amino]-4-methoxybenzonitrile
CID 81304790
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile (CID 102632147) is 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(N(C)C2CCCCC2O)c1.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile?
The InChIKey is AJKNCTJKRQBFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(13-5-3-4-6-15(13)18)14-9-12(19-2)8-7-11(14)10-16/h7-9,13,15,18H,3-6H2,1-2H3.
What are the key properties of 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile?
2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)-methylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 102632147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).