4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile

C14H20N2O2 — CID 60900095

IUPAC4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
SMILESCC(C)(C)OCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-10-13(17)9-16-12-6-4-11(8-15)5-7-12/h4-7,13,16-17H,9-10H2,1-3H3
InChIKeyRTYFNTCCFDEJRD-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.15
Rot. Bonds5

About 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile

4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile (PubChem CID 60900095) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
PubChem CID60900095
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
SMILESCC(C)(C)OCC(O)CNc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-10-13(17)9-16-12-6-4-11(8-15)5-7-12/h4-7,13,16-17H,9-10H2,1-3H3
InChIKeyRTYFNTCCFDEJRD-UHFFFAOYSA-N
XLogP2.15
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]benzonitrile
CID 60901635
1-(4-ethoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60898599
1-(4-methoxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60901883
tert-butyl N-[3-(4-cyanoanilino)-2-hydroxypropyl]carbamate
CID 67540537
4-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]benzonitrile
CID 60901052
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(3,5-dichloroanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60897711
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
N-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29001508
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile?
The IUPAC name of 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile (CID 60900095) is 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile is CC(C)(C)OCC(O)CNc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile?
The InChIKey is RTYFNTCCFDEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-10-13(17)9-16-12-6-4-11(8-15)5-7-12/h4-7,13,16-17H,9-10H2,1-3H3.
What are the key properties of 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile?
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile is sourced from PubChem (CID 60900095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).