4-(4-hydroxy-3-methoxyphenyl)butanenitrile

C11H13NO2 — CID 53434569

IUPAC4-(4-hydroxy-3-methoxyphenyl)butanenitrile
SMILESCOc1cc(CCCC#N)ccc1O
InChIInChI=1S/C11H13NO2/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h5-6,8,13H,2-4H2,1H3
InChIKeyWLAMIELSDLMDSH-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.25
Rot. Bonds4

About 4-(4-hydroxy-3-methoxyphenyl)butanenitrile

4-(4-hydroxy-3-methoxyphenyl)butanenitrile (PubChem CID 53434569) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)butanenitrile
PubChem CID53434569
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)butanenitrile
SMILESCOc1cc(CCCC#N)ccc1O
InChIInChI=1S/C11H13NO2/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h5-6,8,13H,2-4H2,1H3
InChIKeyWLAMIELSDLMDSH-UHFFFAOYSA-N
XLogP2.25
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.25
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

2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
ethane;2-methoxy-4-propylphenol
CID 144852330
N-[5-(3-cyanopropyl)-2-methoxyphenyl]acetamide
CID 96660405
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-[3-(2-hydroxyethoxy)propyl]-2-methoxyphenol
CID 11356573
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
4-[(2S)-2-amino-2-tritioethyl]-2-methoxyphenol
CID 10845923
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)butanenitrile?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)butanenitrile (CID 53434569) is 4-(4-hydroxy-3-methoxyphenyl)butanenitrile.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)butanenitrile?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)butanenitrile is COc1cc(CCCC#N)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)butanenitrile?
The InChIKey is WLAMIELSDLMDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-11-8-9(4-2-3-7-12)5-6-10(11)13/h5-6,8,13H,2-4H2,1H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)butanenitrile?
4-(4-hydroxy-3-methoxyphenyl)butanenitrile has a molecular weight of 191.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)butanenitrile is sourced from PubChem (CID 53434569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).