4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile

C12H15NO3 — CID 43267979

IUPAC4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(OCCCC#N)c(CO)c1
InChIInChI=1S/C12H15NO3/c1-15-11-4-5-12(10(8-11)9-14)16-7-3-2-6-13/h4-5,8,14H,2-3,7,9H2,1H3
InChIKeyZYVBFFWALMCHGX-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.87
Rot. Bonds6

About 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile

4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile (PubChem CID 43267979) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile
PubChem CID43267979
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(OCCCC#N)c(CO)c1
InChIInChI=1S/C12H15NO3/c1-15-11-4-5-12(10(8-11)9-14)16-7-3-2-6-13/h4-5,8,14H,2-3,7,9H2,1H3
InChIKeyZYVBFFWALMCHGX-UHFFFAOYSA-N
XLogP1.87
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 60878158
(2-but-3-ynoxy-5-methoxyphenyl)methanol
CID 43268037
5-[4-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]pentanenitrile
CID 63063532
[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanol
CID 112590012
[5-methoxy-2-(2-methylsulfonylethoxy)phenyl]methanol
CID 60915794
[2-[2-(diethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43267964
3-[2-(hydroxymethyl)-4-methoxyphenoxy]-N,N-dimethylpropanamide
CID 54879094
1-[2-(hydroxymethyl)-4-methoxyphenoxy]butan-2-ol
CID 60886437
[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 43268000
1-(5-methoxy-2-pent-4-ynoxyphenyl)propan-2-amine
CID 113374413
2-[2-(hydroxymethyl)-4-methoxyphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 61489494
[5-methoxy-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65163081

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile (CID 43267979) is 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile is COc1ccc(OCCCC#N)c(CO)c1.
What is the InChIKey of 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile?
The InChIKey is ZYVBFFWALMCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-11-4-5-12(10(8-11)9-14)16-7-3-2-6-13/h4-5,8,14H,2-3,7,9H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile?
4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 43267979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).