4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile

C15H22N2O — CID 115702324

IUPAC4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
SMILESCCCC(C)(C)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-9-15(2,3)17-11-14(18)13-7-5-12(10-16)6-8-13/h5-8,14,17-18H,4,9,11H2,1-3H3
InChIKeyRUNXUPOKZRWIIC-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.76
Rot. Bonds6

About 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile

4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile (PubChem CID 115702324) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
PubChem CID115702324
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
SMILESCCCC(C)(C)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-4-9-15(2,3)17-11-14(18)13-7-5-12(10-16)6-8-13/h5-8,14,17-18H,4,9,11H2,1-3H3
InChIKeyRUNXUPOKZRWIIC-UHFFFAOYSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
CID 106292451
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
CID 62516918
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
4-(1-hydroxynonyl)benzonitrile
CID 115480852
1-N,2-N-ditert-butyl-4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzene-1,2-dicarboxamide
CID 70463117
4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
CID 106176188
1-(2,6-difluorophenyl)-2-(2-methylpentan-2-ylamino)ethanol
CID 115609626
2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 82313995
4-[2-(2,6-dibromoanilino)-1-hydroxyethyl]benzonitrile
CID 107598960
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile (CID 115702324) is 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile is CCCC(C)(C)NCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile?
The InChIKey is RUNXUPOKZRWIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-9-15(2,3)17-11-14(18)13-7-5-12(10-16)6-8-13/h5-8,14,17-18H,4,9,11H2,1-3H3.
What are the key properties of 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile?
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 115702324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).