3-hexoxy-3-phenylpropanenitrile

C15H21NO — CID 115002769

IUPAC3-hexoxy-3-phenylpropanenitrile
SMILESCCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C15H21NO/c1-2-3-4-8-13-17-15(11-12-16)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11,13H2,1H3
InChIKeyKNOJKPDHMPTKNY-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.24
Rot. Bonds8

About 3-hexoxy-3-phenylpropanenitrile

3-hexoxy-3-phenylpropanenitrile (PubChem CID 115002769) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-hexoxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-hexoxy-3-phenylpropanenitrile
PubChem CID115002769
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-hexoxy-3-phenylpropanenitrile
SMILESCCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C15H21NO/c1-2-3-4-8-13-17-15(11-12-16)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11,13H2,1H3
InChIKeyKNOJKPDHMPTKNY-UHFFFAOYSA-N
XLogP4.24
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-pentoxy-3-phenylpropanenitrile
CID 67356986
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
1-dodecoxyhexylbenzene
CID 174774790
1-pentoxypropylbenzene
CID 57033372
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
1-pentoxybutylbenzene
CID 173061669
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
1-pentoxyethylbenzene;hydrate
CID 174634303
nonoxy(phenyl)methanol
CID 70405769

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-3-phenylpropanenitrile?
The IUPAC name of 3-hexoxy-3-phenylpropanenitrile (CID 115002769) is 3-hexoxy-3-phenylpropanenitrile.
What is the SMILES notation for 3-hexoxy-3-phenylpropanenitrile?
The canonical SMILES for 3-hexoxy-3-phenylpropanenitrile is CCCCCCOC(CC#N)c1ccccc1.
What is the InChIKey of 3-hexoxy-3-phenylpropanenitrile?
The InChIKey is KNOJKPDHMPTKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-3-4-8-13-17-15(11-12-16)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11,13H2,1H3.
What are the key properties of 3-hexoxy-3-phenylpropanenitrile?
3-hexoxy-3-phenylpropanenitrile has a molecular weight of 231.34 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-3-phenylpropanenitrile is sourced from PubChem (CID 115002769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).