2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile

C19H21NO — CID 141318106

IUPAC2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
SMILESCCCOc1cccc(CCc2cccc(CC#N)c2)c1
InChIInChI=1S/C19H21NO/c1-2-13-21-19-8-4-7-17(15-19)10-9-16-5-3-6-18(14-16)11-12-20/h3-8,14-15H,2,9-11,13H2,1H3
InChIKeyIQHCYKCQGXGXFA-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.33
Rot. Bonds7

About 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile

2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile (PubChem CID 141318106) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
PubChem CID141318106
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
SMILESCCCOc1cccc(CCc2cccc(CC#N)c2)c1
InChIInChI=1S/C19H21NO/c1-2-13-21-19-8-4-7-17(15-19)10-9-16-5-3-6-18(14-16)11-12-20/h3-8,14-15H,2,9-11,13H2,1H3
InChIKeyIQHCYKCQGXGXFA-UHFFFAOYSA-N
XLogP4.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-chloroethoxy)phenyl]acetonitrile
CID 171785763
2-[3-(2-naphthalen-2-ylethoxy)phenyl]acetonitrile
CID 141063911
2-(3-but-3-enoxyphenyl)acetonitrile
CID 70597705
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
3-[(3-propoxyphenyl)methylamino]pentanenitrile
CID 62646062
1-butyl-3-(3-propoxypropoxy)benzene
CID 54569777
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
2-[3-methoxy-4-[2-(3-phenylmethoxyphenyl)ethoxy]phenyl]acetonitrile
CID 142620478
1-prop-2-enyl-3-propoxybenzene
CID 91655995
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile (CID 141318106) is 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile is CCCOc1cccc(CCc2cccc(CC#N)c2)c1.
What is the InChIKey of 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile?
The InChIKey is IQHCYKCQGXGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-2-13-21-19-8-4-7-17(15-19)10-9-16-5-3-6-18(14-16)11-12-20/h3-8,14-15H,2,9-11,13H2,1H3.
What are the key properties of 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile?
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile has a molecular weight of 279.38 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile is sourced from PubChem (CID 141318106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).