2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile

C14H19NO2 — CID 103376363

IUPAC2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
SMILESCC(O)C(C)OC(C#N)CCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(16)12(2)17-14(10-15)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,16H,8-9H2,1-2H3
InChIKeyJWMUNRQUXINOJL-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.30
Rot. Bonds6

About 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile

2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile (PubChem CID 103376363) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
PubChem CID103376363
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile
SMILESCC(O)C(C)OC(C#N)CCc1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(16)12(2)17-14(10-15)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,16H,8-9H2,1-2H3
InChIKeyJWMUNRQUXINOJL-UHFFFAOYSA-N
XLogP2.30
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-cyano-3-phenylpropyl] N,N-dimethylcarbamate
CID 56964806
(2S)-2-cyano-3,3-dimethyl-N-[(2S)-4-phenylbutan-2-yl]butanamide
CID 100971600
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
1-(2-phenylethoxy)propane-1,2-diol
CID 140994820
2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
2-methyl-4-phenylbutanoic acid
CID 66896591
2-amino-4-phenylbutanenitrile
CID 11159479
(3R)-4,4-dimethyl-1-phenylpentan-3-ol
CID 53244616
trimethyl(2-phenylethyl)phosphanium
CID 10777798
6-phenyl-3-propan-2-ylhexan-2-ol
CID 62914612
(4R)-4-hydroxy-6-phenylhexanenitrile
CID 15648925

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile (CID 103376363) is 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile is CC(O)C(C)OC(C#N)CCc1ccccc1.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile?
The InChIKey is JWMUNRQUXINOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(16)12(2)17-14(10-15)9-8-13-6-4-3-5-7-13/h3-7,11-12,14,16H,8-9H2,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile?
2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-4-phenylbutanenitrile is sourced from PubChem (CID 103376363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).