2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile

C13H18N2O2 — CID 63934283

IUPAC2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile
SMILESCCOCC(O)CNc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2/c1-2-17-10-13(16)9-15-12-5-3-11(4-6-12)7-8-14/h3-6,13,15-16H,2,7,9-10H2,1H3
InChIKeyAISCGQGZIAUZEH-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.56
Rot. Bonds7

About 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile

2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile (PubChem CID 63934283) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile
PubChem CID63934283
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile
SMILESCCOCC(O)CNc1ccc(CC#N)cc1
InChIInChI=1S/C13H18N2O2/c1-2-17-10-13(16)9-15-12-5-3-11(4-6-12)7-8-14/h3-6,13,15-16H,2,7,9-10H2,1H3
InChIKeyAISCGQGZIAUZEH-UHFFFAOYSA-N
XLogP1.56
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-cyclohexyloxy-2-hydroxypropyl)amino]phenyl]acetonitrile
CID 62301181
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
1-(2-ethoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 60897868
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(3-chloroanilino)-3-ethoxypropan-2-ol
CID 63932337
1-(4-ethylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60900494
2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
CID 103248146
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
CID 3023127
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile (CID 63934283) is 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile is CCOCC(O)CNc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile?
The InChIKey is AISCGQGZIAUZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-10-13(16)9-15-12-5-3-11(4-6-12)7-8-14/h3-6,13,15-16H,2,7,9-10H2,1H3.
What are the key properties of 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile?
2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethoxy-2-hydroxypropyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 63934283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).