3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile

C22H27N — CID 19789029

IUPAC3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
SMILESCCCCCc1ccc(CCc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C22H27N/c1-2-3-4-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-5-18-23/h8-15H,2-7,16-17H2,1H3
InChIKeyKUVSMFJTTTVNRR-UHFFFAOYSA-N
MW305.47 g/mol
LogP5.66
Rot. Bonds9

About 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile

3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile (PubChem CID 19789029) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
PubChem CID19789029
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile
SMILESCCCCCc1ccc(CCc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C22H27N/c1-2-3-4-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-5-18-23/h8-15H,2-7,16-17H2,1H3
InChIKeyKUVSMFJTTTVNRR-UHFFFAOYSA-N
XLogP5.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
4-heptylbenzonitrile
CID 575863
1-butyl-4-nonylbenzene
CID 59545302
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
1-decyl-4-hept-6-ynylbenzene
CID 91331883
1-ethyl-4-octacosylbenzene
CID 175218304
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile (CID 19789029) is 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile is CCCCCc1ccc(CCc2ccc(CCC#N)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile?
The InChIKey is KUVSMFJTTTVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-2-3-4-6-19-8-12-21(13-9-19)16-17-22-14-10-20(11-15-22)7-5-18-23/h8-15H,2-7,16-17H2,1H3.
What are the key properties of 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile?
3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile has a molecular weight of 305.47 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-pentylphenyl)ethyl]phenyl]propanenitrile is sourced from PubChem (CID 19789029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).