3-(3-methoxypropoxy)-3-phenylpropanenitrile

C13H17NO2 — CID 115001313

IUPAC3-(3-methoxypropoxy)-3-phenylpropanenitrile
SMILESCOCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-15-10-5-11-16-13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3
InChIKeyHSRAWYKLJATWCO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.69
Rot. Bonds7

About 3-(3-methoxypropoxy)-3-phenylpropanenitrile

3-(3-methoxypropoxy)-3-phenylpropanenitrile (PubChem CID 115001313) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(3-methoxypropoxy)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methoxypropoxy)-3-phenylpropanenitrile
PubChem CID115001313
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(3-methoxypropoxy)-3-phenylpropanenitrile
SMILESCOCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-15-10-5-11-16-13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3
InChIKeyHSRAWYKLJATWCO-UHFFFAOYSA-N
XLogP2.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropoxy)-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pentoxy-3-phenylpropanenitrile
CID 67356986
3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-hexoxy-3-phenylpropanenitrile
CID 115002769
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
N-[2-(3-methoxypropoxy)-2-phenylethyl]propan-2-amine
CID 62107338
3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
CID 64690234
3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
CID 82722769
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
2-[3-(2-methoxyethoxy)propoxy]-N-methyl-2-phenylethanamine
CID 103405244
3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
CID 64691543
N-[2-[2-(3-methoxypropoxy)ethoxy]-2-phenylethyl]propan-1-amine
CID 103180489

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropoxy)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methoxypropoxy)-3-phenylpropanenitrile (CID 115001313) is 3-(3-methoxypropoxy)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methoxypropoxy)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methoxypropoxy)-3-phenylpropanenitrile is COCCCOC(CC#N)c1ccccc1.
What is the InChIKey of 3-(3-methoxypropoxy)-3-phenylpropanenitrile?
The InChIKey is HSRAWYKLJATWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-15-10-5-11-16-13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3.
What are the key properties of 3-(3-methoxypropoxy)-3-phenylpropanenitrile?
3-(3-methoxypropoxy)-3-phenylpropanenitrile has a molecular weight of 219.28 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxy)-3-phenylpropanenitrile is sourced from PubChem (CID 115001313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).