2-[4-(2-hydroxybutoxy)phenyl]acetonitrile

C12H15NO2 — CID 60884579

IUPAC2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
SMILESCCC(O)COc1ccc(CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-2-11(14)9-15-12-5-3-10(4-6-12)7-8-13/h3-6,11,14H,2,7,9H2,1H3
InChIKeyUVCZVNRRBVHKAN-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile

2-[4-(2-hydroxybutoxy)phenyl]acetonitrile (PubChem CID 60884579) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
PubChem CID60884579
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
SMILESCCC(O)COc1ccc(CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-2-11(14)9-15-12-5-3-10(4-6-12)7-8-13/h3-6,11,14H,2,7,9H2,1H3
InChIKeyUVCZVNRRBVHKAN-UHFFFAOYSA-N
XLogP1.90
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
CID 60730786
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102
2-[4-[(2R)-2-hydroxy-3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]acetonitrile
CID 100836371
2-[4-[2-hydroxy-3-(3-methyl-6-oxopyridazin-1-yl)propoxy]phenyl]acetonitrile
CID 110929772
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
CID 109416753
2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 25324083
2-[4-[(2R)-2-hydroxy-3-(2H-triazol-4-ylsulfanyl)propoxy]phenyl]acetonitrile
CID 125420604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile (CID 60884579) is 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile is CCC(O)COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile?
The InChIKey is UVCZVNRRBVHKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-11(14)9-15-12-5-3-10(4-6-12)7-8-13/h3-6,11,14H,2,7,9H2,1H3.
What are the key properties of 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile?
2-[4-(2-hydroxybutoxy)phenyl]acetonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxybutoxy)phenyl]acetonitrile is sourced from PubChem (CID 60884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).