5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile

C14H19NO2 — CID 63650293

IUPAC5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
SMILESCc1ccc(C(C)O)c(OCCCCC#N)c1
InChIInChI=1S/C14H19NO2/c1-11-6-7-13(12(2)16)14(10-11)17-9-5-3-4-8-15/h6-7,10,12,16H,3-5,9H2,1-2H3
InChIKeyYZZRCZAXVYNWSZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.12
Rot. Bonds6

About 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile

5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile (PubChem CID 63650293) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
PubChem CID63650293
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
SMILESCc1ccc(C(C)O)c(OCCCCC#N)c1
InChIInChI=1S/C14H19NO2/c1-11-6-7-13(12(2)16)14(10-11)17-9-5-3-4-8-15/h6-7,10,12,16H,3-5,9H2,1-2H3
InChIKeyYZZRCZAXVYNWSZ-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
6-[2-(1-hydroxyethyl)-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712974
6-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106712976
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
5-[5-methyl-2-[1-(propylamino)ethyl]phenoxy]pentanenitrile
CID 63640292
5-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanenitrile
CID 62378839
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
1-[4-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472830
(1S)-1-[2-[2-(2-methoxyethoxy)ethoxy]-4-methylphenyl]ethanol
CID 78962768
4-[2-(1-hydroxyethyl)-5-methylphenoxy]-2-methylbutan-2-ol
CID 79356014

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile?
The IUPAC name of 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile (CID 63650293) is 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile?
The canonical SMILES for 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile is Cc1ccc(C(C)O)c(OCCCCC#N)c1.
What is the InChIKey of 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile?
The InChIKey is YZZRCZAXVYNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-6-7-13(12(2)16)14(10-11)17-9-5-3-4-8-15/h6-7,10,12,16H,3-5,9H2,1-2H3.
What are the key properties of 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile?
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile has a molecular weight of 233.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile is sourced from PubChem (CID 63650293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).