4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile

C13H18N2O3 — CID 106190442

IUPAC4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
SMILESCOCC(CO)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-18-9-12(8-16)15-7-13(17)11-4-2-10(6-14)3-5-11/h2-5,12-13,15-17H,7-9H2,1H3
InChIKeyNROLTJMDHDDGSS-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.19
Rot. Bonds7

About 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile

4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile (PubChem CID 106190442) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
PubChem CID106190442
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile
SMILESCOCC(CO)NCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O3/c1-18-9-12(8-16)15-7-13(17)11-4-2-10(6-14)3-5-11/h2-5,12-13,15-17H,7-9H2,1H3
InChIKeyNROLTJMDHDDGSS-UHFFFAOYSA-N
XLogP0.19
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
4-[1-hydroxy-2-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzonitrile
CID 63182883
4-[2-(ethoxyamino)-1-hydroxyethyl]benzonitrile
CID 64974232
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
4-[1-hydroxy-2-[2-(2-methylpropoxy)ethylamino]ethyl]benzonitrile
CID 115701768
4-[2-(dicyclopropylmethylamino)-1-hydroxyethyl]benzonitrile
CID 61479682
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
2-[[2-(4-ethoxyphenyl)-2-hydroxyethyl]amino]butan-1-ol
CID 82313988
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
2-(2-hydroxypropylamino)-3-methoxypropan-1-ol
CID 106190268
4-[1-hydroxy-2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]benzonitrile
CID 62516918

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile (CID 106190442) is 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile is COCC(CO)NCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile?
The InChIKey is NROLTJMDHDDGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-9-12(8-16)15-7-13(17)11-4-2-10(6-14)3-5-11/h2-5,12-13,15-17H,7-9H2,1H3.
What are the key properties of 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile?
4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(1-hydroxy-3-methoxypropan-2-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106190442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).