2-(3-butoxyphenyl)-2-hydroxyacetonitrile

C12H15NO2 — CID 162514765

IUPAC2-(3-butoxyphenyl)-2-hydroxyacetonitrile
SMILESCCCCOc1cccc(C(O)C#N)c1
InChIInChI=1S/C12H15NO2/c1-2-3-7-15-11-6-4-5-10(8-11)12(14)9-13/h4-6,8,12,14H,2-3,7H2,1H3
InChIKeyPVEJJOIVBNAQOA-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.42
Rot. Bonds5

About 2-(3-butoxyphenyl)-2-hydroxyacetonitrile

2-(3-butoxyphenyl)-2-hydroxyacetonitrile (PubChem CID 162514765) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(3-butoxyphenyl)-2-hydroxyacetonitrile
PubChem CID162514765
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(3-butoxyphenyl)-2-hydroxyacetonitrile
SMILESCCCCOc1cccc(C(O)C#N)c1
InChIInChI=1S/C12H15NO2/c1-2-3-7-15-11-6-4-5-10(8-11)12(14)9-13/h4-6,8,12,14H,2-3,7H2,1H3
InChIKeyPVEJJOIVBNAQOA-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
CID 54380272
CID 69117034
CID 69117034
2-(ethylamino)-1-(3-octadecoxyphenyl)ethanol
CID 21413933
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
1,3-dihexadecoxybenzene
CID 12686834
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-hexoxyphenyl)-N-methylpropan-1-amine
CID 114079145
3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
CID 174619722

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(3-butoxyphenyl)-2-hydroxyacetonitrile (CID 162514765) is 2-(3-butoxyphenyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(3-butoxyphenyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(3-butoxyphenyl)-2-hydroxyacetonitrile is CCCCOc1cccc(C(O)C#N)c1.
What is the InChIKey of 2-(3-butoxyphenyl)-2-hydroxyacetonitrile?
The InChIKey is PVEJJOIVBNAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-7-15-11-6-4-5-10(8-11)12(14)9-13/h4-6,8,12,14H,2-3,7H2,1H3.
What are the key properties of 2-(3-butoxyphenyl)-2-hydroxyacetonitrile?
2-(3-butoxyphenyl)-2-hydroxyacetonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 162514765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).