5-(1-phenylethoxy)pentanenitrile

C13H17NO — CID 55136374

IUPAC5-(1-phenylethoxy)pentanenitrile
SMILESCC(OCCCCC#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14/h2,4-5,8-9,12H,3,6-7,11H2,1H3
InChIKeyLUWMLBSCKXOKDE-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.46
Rot. Bonds6

About 5-(1-phenylethoxy)pentanenitrile

5-(1-phenylethoxy)pentanenitrile (PubChem CID 55136374) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 5-(1-phenylethoxy)pentanenitrile.

Molecular Properties

Compound Name5-(1-phenylethoxy)pentanenitrile
PubChem CID55136374
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name5-(1-phenylethoxy)pentanenitrile
SMILESCC(OCCCCC#N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14/h2,4-5,8-9,12H,3,6-7,11H2,1H3
InChIKeyLUWMLBSCKXOKDE-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.46
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

1-pentoxyethylbenzene;hydrate
CID 174634303
2-[3-(1-phenylethoxy)propoxy]benzonitrile
CID 43289518
6-(1-phenylethoxy)hexan-2-one
CID 62030605
1-(2-bromoethoxy)ethylbenzene
CID 24688557
3-pentoxy-3-phenylpropanenitrile
CID 67356986
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
N-(2-cyanoethyl)-N-methyl-2-(1-phenylethoxy)acetamide
CID 43289517
3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-hexoxy-3-phenylpropanenitrile
CID 115002769

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethoxy)pentanenitrile?
The IUPAC name of 5-(1-phenylethoxy)pentanenitrile (CID 55136374) is 5-(1-phenylethoxy)pentanenitrile.
What is the SMILES notation for 5-(1-phenylethoxy)pentanenitrile?
The canonical SMILES for 5-(1-phenylethoxy)pentanenitrile is CC(OCCCCC#N)c1ccccc1.
What is the InChIKey of 5-(1-phenylethoxy)pentanenitrile?
The InChIKey is LUWMLBSCKXOKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-12(13-8-4-2-5-9-13)15-11-7-3-6-10-14/h2,4-5,8-9,12H,3,6-7,11H2,1H3.
What are the key properties of 5-(1-phenylethoxy)pentanenitrile?
5-(1-phenylethoxy)pentanenitrile has a molecular weight of 203.29 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethoxy)pentanenitrile is sourced from PubChem (CID 55136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).