4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile

C13H17NO2 — CID 65454290

IUPAC4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
SMILESCCC(O)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H17NO2/c1-4-12(15)8-16-13-9(2)5-11(7-14)6-10(13)3/h5-6,12,15H,4,8H2,1-3H3
InChIKeyFSIFZZVOWIHMJP-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.32
Rot. Bonds4

About 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile

4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile (PubChem CID 65454290) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
PubChem CID65454290
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
SMILESCCC(O)COc1c(C)cc(C#N)cc1C
InChIInChI=1S/C13H17NO2/c1-4-12(15)8-16-13-9(2)5-11(7-14)6-10(13)3/h5-6,12,15H,4,8H2,1-3H3
InChIKeyFSIFZZVOWIHMJP-UHFFFAOYSA-N
XLogP2.32
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
4-[2-(bromomethyl)pentoxy]-3,5-dimethylbenzonitrile
CID 65472274
N-[1-(4-cyano-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 165436416
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
CID 65470810
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile (CID 65454290) is 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile is CCC(O)COc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile?
The InChIKey is FSIFZZVOWIHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-12(15)8-16-13-9(2)5-11(7-14)6-10(13)3/h5-6,12,15H,4,8H2,1-3H3.
What are the key properties of 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile?
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 65454290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).