2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile

C13H18N2O2 — CID 62586976

IUPAC2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCCOc1ccccc1C(C#N)NCCCO
InChIInChI=1S/C13H18N2O2/c1-2-17-13-7-4-3-6-11(13)12(10-14)15-8-5-9-16/h3-4,6-7,12,15-16H,2,5,8-9H2,1H3
InChIKeyFQHMRQZKJXNUSJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.62
Rot. Bonds7

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

2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 62586976) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID62586976
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCCOc1ccccc1C(C#N)NCCCO
InChIInChI=1S/C13H18N2O2/c1-2-17-13-7-4-3-6-11(13)12(10-14)15-8-5-9-16/h3-4,6-7,12,15-16H,2,5,8-9H2,1H3
InChIKeyFQHMRQZKJXNUSJ-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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

2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
5-[1-(2-ethoxyphenyl)ethylamino]pentan-1-ol
CID 113350527
2-[2-(diethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889441
2-[2-(dimethylamino)ethylamino]-2-(2-methoxyphenyl)acetonitrile
CID 54889204
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
2-ethoxy-2-(2-ethoxyphenyl)acetonitrile
CID 57193661
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 64507716
5-[1-(2-ethoxyphenyl)ethylamino]pentan-2-ol
CID 107270389
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
2-(3-hydroxypropylamino)-2-(6-methoxy-3-pyridinyl)acetonitrile
CID 114937375
2-(3-hydroxypropylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822479
2-(3-ethoxypropylamino)-2-(1H-indol-3-yl)acetonitrile
CID 84817476

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile (CID 62586976) is 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile is CCOc1ccccc1C(C#N)NCCCO.
What is the InChIKey of 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is FQHMRQZKJXNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-13-7-4-3-6-11(13)12(10-14)15-8-5-9-16/h3-4,6-7,12,15-16H,2,5,8-9H2,1H3.
What are the key properties of 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 62586976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).