3-pentoxy-3-phenylpropanenitrile

C14H19NO — CID 67356986

IUPAC3-pentoxy-3-phenylpropanenitrile
SMILESCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C14H19NO/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10,12H2,1H3
InChIKeyIXGWWFMMHYKPJR-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.85
Rot. Bonds7

About 3-pentoxy-3-phenylpropanenitrile

3-pentoxy-3-phenylpropanenitrile (PubChem CID 67356986) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-pentoxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-pentoxy-3-phenylpropanenitrile
PubChem CID67356986
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-pentoxy-3-phenylpropanenitrile
SMILESCCCCCOC(CC#N)c1ccccc1
InChIInChI=1S/C14H19NO/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10,12H2,1H3
InChIKeyIXGWWFMMHYKPJR-UHFFFAOYSA-N
XLogP3.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.85
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-hexoxy-3-phenylpropanenitrile
CID 115002769
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
1-pentoxypropylbenzene
CID 57033372
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
1-pentoxybutylbenzene
CID 173061669
1-dodecoxyhexylbenzene
CID 174774790
1-pentoxyethylbenzene;hydrate
CID 174634303
2-hexoxy-N-methyl-2-phenylethanamine
CID 55036294
didecoxymethylbenzene
CID 150039155
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
[chloro(pentoxy)methyl]benzene
CID 141305175

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-3-phenylpropanenitrile?
The IUPAC name of 3-pentoxy-3-phenylpropanenitrile (CID 67356986) is 3-pentoxy-3-phenylpropanenitrile.
What is the SMILES notation for 3-pentoxy-3-phenylpropanenitrile?
The canonical SMILES for 3-pentoxy-3-phenylpropanenitrile is CCCCCOC(CC#N)c1ccccc1.
What is the InChIKey of 3-pentoxy-3-phenylpropanenitrile?
The InChIKey is IXGWWFMMHYKPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14H,2-3,7,10,12H2,1H3.
What are the key properties of 3-pentoxy-3-phenylpropanenitrile?
3-pentoxy-3-phenylpropanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-3-phenylpropanenitrile is sourced from PubChem (CID 67356986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).