2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile

C17H18N2O2 — CID 62585886

IUPAC2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
SMILESN#CC(NCCCO)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H18N2O2/c18-13-17(19-10-5-11-20)14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,17,19-20H,5,10-11H2
InChIKeyGOGQELSHEUMDGE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.02
Rot. Bonds7

About 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile

2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile (PubChem CID 62585886) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
PubChem CID62585886
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
SMILESN#CC(NCCCO)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H18N2O2/c18-13-17(19-10-5-11-20)14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,17,19-20H,5,10-11H2
InChIKeyGOGQELSHEUMDGE-UHFFFAOYSA-N
XLogP3.02
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-amino-1-(3-phenoxyphenyl)ethyl]amino]propan-1-ol
CID 65378448
2-(2-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 82020084
(2R)-2-(3-phenoxyphenyl)-2-phenylacetonitrile
CID 129383217
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
CID 114018008
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(3-hydroxypropylamino)-3-phenylbutanenitrile
CID 62587688
2-(2-hydroxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 55090776
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile (CID 62585886) is 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile is N#CC(NCCCO)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile?
The InChIKey is GOGQELSHEUMDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-13-17(19-10-5-11-20)14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,17,19-20H,5,10-11H2.
What are the key properties of 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile?
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile is sourced from PubChem (CID 62585886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).