2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile

C13H18N2O3 — CID 62541333

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCCOc1cc(C(C#N)NCCOC)ccc1O
InChIInChI=1S/C13H18N2O3/c1-3-18-13-8-10(4-5-12(13)16)11(9-14)15-6-7-17-2/h4-5,8,11,15-16H,3,6-7H2,1-2H3
InChIKeyFZYOHQKQBQQCNK-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.59
Rot. Bonds7

About 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile

2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile (PubChem CID 62541333) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
PubChem CID62541333
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCCOc1cc(C(C#N)NCCOC)ccc1O
InChIInChI=1S/C13H18N2O3/c1-3-18-13-8-10(4-5-12(13)16)11(9-14)15-6-7-17-2/h4-5,8,11,15-16H,3,6-7H2,1-2H3
InChIKeyFZYOHQKQBQQCNK-UHFFFAOYSA-N
XLogP1.59
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
2-(3-ethoxy-4-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817235
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
CID 84817493
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-methoxy-4-[1-(2-methoxyethylamino)ethyl]phenol
CID 43190162
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
2-(2-methoxyethylamino)-2-(2-methylquinolin-6-yl)acetonitrile
CID 105378886
2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
CID 84816788
2-(2-methoxyethylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104728
2-(2-bromo-4,5-dimethoxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 55084262

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile (CID 62541333) is 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile is CCOc1cc(C(C#N)NCCOC)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
The InChIKey is FZYOHQKQBQQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13-8-10(4-5-12(13)16)11(9-14)15-6-7-17-2/h4-5,8,11,15-16H,3,6-7H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile?
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile is sourced from PubChem (CID 62541333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).