4-[3-(3-methylphenoxy)propoxy]benzonitrile

C17H17NO2 — CID 43213922

IUPAC4-[3-(3-methylphenoxy)propoxy]benzonitrile
SMILESCc1cccc(OCCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-4-2-5-17(12-14)20-11-3-10-19-16-8-6-15(13-18)7-9-16/h2,4-9,12H,3,10-11H2,1H3
InChIKeyYSFPOLRSEYDPLR-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.71
Rot. Bonds6

About 4-[3-(3-methylphenoxy)propoxy]benzonitrile

4-[3-(3-methylphenoxy)propoxy]benzonitrile (PubChem CID 43213922) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[3-(3-methylphenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methylphenoxy)propoxy]benzonitrile
PubChem CID43213922
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[3-(3-methylphenoxy)propoxy]benzonitrile
SMILESCc1cccc(OCCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H17NO2/c1-14-4-2-5-17(12-14)20-11-3-10-19-16-8-6-15(13-18)7-9-16/h2,4-9,12H,3,10-11H2,1H3
InChIKeyYSFPOLRSEYDPLR-UHFFFAOYSA-N
XLogP3.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.71
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

4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
4-cyano-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 26544504
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
N-[(4-cyanophenyl)methyl]-N-methyl-4-(3-methylphenoxy)butanamide
CID 39858840
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-methylphenoxy)propoxy]benzonitrile (CID 43213922) is 4-[3-(3-methylphenoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3-methylphenoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-methylphenoxy)propoxy]benzonitrile is Cc1cccc(OCCCOc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[3-(3-methylphenoxy)propoxy]benzonitrile?
The InChIKey is YSFPOLRSEYDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-14-4-2-5-17(12-14)20-11-3-10-19-16-8-6-15(13-18)7-9-16/h2,4-9,12H,3,10-11H2,1H3.
What are the key properties of 4-[3-(3-methylphenoxy)propoxy]benzonitrile?
4-[3-(3-methylphenoxy)propoxy]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenoxy)propoxy]benzonitrile is sourced from PubChem (CID 43213922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).