4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile

C15H22N2O2 — CID 62516918

IUPAC4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
SMILESCCC(CC)(CO)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-15(4-2,11-18)17-10-14(19)13-7-5-12(9-16)6-8-13/h5-8,14,17-19H,3-4,10-11H2,1-2H3
InChIKeyVLBQGIVHTQQHNF-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.73
Rot. Bonds7

About 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile

4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile (PubChem CID 62516918) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
PubChem CID62516918
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
SMILESCCC(CC)(CO)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O2/c1-3-15(4-2,11-18)17-10-14(19)13-7-5-12(9-16)6-8-13/h5-8,14,17-19H,3-4,10-11H2,1-2H3
InChIKeyVLBQGIVHTQQHNF-UHFFFAOYSA-N
XLogP1.73
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[(2-hydroxy-2-phenylethyl)amino]propane-1,3-diol
CID 103602722
4-[1-hydroxy-2-(2-methylpentan-2-ylamino)ethyl]benzonitrile
CID 115702324
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-hydroxyethyl]benzonitrile
CID 106176188
2-ethyl-2-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]propane-1,3-diol
CID 107865261
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
4-[1-hydroxy-2-[(1-methylcyclopentyl)amino]ethyl]benzonitrile
CID 61366179
4-[1-hydroxy-2-[(2-hydroxy-2-methylpentyl)amino]ethyl]benzonitrile
CID 106292451
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
CID 106190442
4-(1-hydroxynonyl)benzonitrile
CID 115480852

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile (CID 62516918) is 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile is CCC(CC)(CO)NCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile?
The InChIKey is VLBQGIVHTQQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-15(4-2,11-18)17-10-14(19)13-7-5-12(9-16)6-8-13/h5-8,14,17-19H,3-4,10-11H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile?
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile is sourced from PubChem (CID 62516918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).