2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile

C15H22N2O3 — CID 84817434

IUPAC2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
SMILESCCOCCCNC(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22N2O3/c1-4-20-9-5-8-17-13(11-16)12-6-7-14(18-2)15(10-12)19-3/h6-7,10,13,17H,4-5,8-9H2,1-3H3
InChIKeyMIJOOMGIBJUVNQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.28
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile (PubChem CID 84817434) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
PubChem CID84817434
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
SMILESCCOCCCNC(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22N2O3/c1-4-20-9-5-8-17-13(11-16)12-6-7-14(18-2)15(10-12)19-3/h6-7,10,13,17H,4-5,8-9H2,1-3H3
InChIKeyMIJOOMGIBJUVNQ-UHFFFAOYSA-N
XLogP2.28
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
2-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(propylamino)acetonitrile
CID 43115215
1-(3,4-dimethoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105141191
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
4-[1-(3-ethoxypropylamino)ethyl]-2-methoxyphenol
CID 43196184
2-(benzylamino)-2-(4-ethoxy-3-methoxyphenyl)acetonitrile
CID 84816788
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 43205840
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
3-ethoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]propan-1-amine
CID 43514919

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile (CID 84817434) is 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile is CCOCCCNC(C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile?
The InChIKey is MIJOOMGIBJUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-20-9-5-8-17-13(11-16)12-6-7-14(18-2)15(10-12)19-3/h6-7,10,13,17H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile has a molecular weight of 278.35 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile is sourced from PubChem (CID 84817434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).