2-[3-(1-phenylethoxy)propoxy]benzonitrile

C18H19NO2 — CID 43289518

IUPAC2-[3-(1-phenylethoxy)propoxy]benzonitrile
SMILESCC(OCCCOc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-15(16-8-3-2-4-9-16)20-12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11,15H,7,12-13H2,1H3
InChIKeyBWTXVDNINJCSCC-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.10
Rot. Bonds7

About 2-[3-(1-phenylethoxy)propoxy]benzonitrile

2-[3-(1-phenylethoxy)propoxy]benzonitrile (PubChem CID 43289518) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[3-(1-phenylethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(1-phenylethoxy)propoxy]benzonitrile
PubChem CID43289518
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-[3-(1-phenylethoxy)propoxy]benzonitrile
SMILESCC(OCCCOc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-15(16-8-3-2-4-9-16)20-12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11,15H,7,12-13H2,1H3
InChIKeyBWTXVDNINJCSCC-UHFFFAOYSA-N
XLogP4.10
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
1-pentoxyethylbenzene;hydrate
CID 174634303
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[3-(4-ethylphenoxy)propoxy]benzonitrile
CID 43289370
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[2-[ethyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288965
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-phenylethoxy)propoxy]benzonitrile?
The IUPAC name of 2-[3-(1-phenylethoxy)propoxy]benzonitrile (CID 43289518) is 2-[3-(1-phenylethoxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(1-phenylethoxy)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(1-phenylethoxy)propoxy]benzonitrile is CC(OCCCOc1ccccc1C#N)c1ccccc1.
What is the InChIKey of 2-[3-(1-phenylethoxy)propoxy]benzonitrile?
The InChIKey is BWTXVDNINJCSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-15(16-8-3-2-4-9-16)20-12-7-13-21-18-11-6-5-10-17(18)14-19/h2-6,8-11,15H,7,12-13H2,1H3.
What are the key properties of 2-[3-(1-phenylethoxy)propoxy]benzonitrile?
2-[3-(1-phenylethoxy)propoxy]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-phenylethoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).