4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile

C17H24N2O2 — CID 62551133

IUPAC4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile
SMILESCC1CCC(CO)(NCC(O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-13-6-8-17(12-20,9-7-13)19-11-16(21)15-4-2-14(10-18)3-5-15/h2-5,13,16,19-21H,6-9,11-12H2,1H3
InChIKeyZTZVTNFVDHLYGH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.12
Rot. Bonds5

About 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile

4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile (PubChem CID 62551133) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile
PubChem CID62551133
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile
SMILESCC1CCC(CO)(NCC(O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N2O2/c1-13-6-8-17(12-20,9-7-13)19-11-16(21)15-4-2-14(10-18)3-5-15/h2-5,13,16,19-21H,6-9,11-12H2,1H3
InChIKeyZTZVTNFVDHLYGH-UHFFFAOYSA-N
XLogP2.12
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile (CID 62551133) is 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile is CC1CCC(CO)(NCC(O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile?
The InChIKey is ZTZVTNFVDHLYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13-6-8-17(12-20,9-7-13)19-11-16(21)15-4-2-14(10-18)3-5-15/h2-5,13,16,19-21H,6-9,11-12H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 62551133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).