2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile

C14H19NO2 — CID 144602773

IUPAC2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile
SMILESCCCC(OC)OCc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO2/c1-3-4-14(16-2)17-11-13-7-5-12(6-8-13)9-10-15/h5-8,14H,3-4,9,11H2,1-2H3
InChIKeyQGKKUFZEMNRSID-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile

2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile (PubChem CID 144602773) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile
PubChem CID144602773
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile
SMILESCCCC(OC)OCc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO2/c1-3-4-14(16-2)17-11-13-7-5-12(6-8-13)9-10-15/h5-8,14H,3-4,9,11H2,1-2H3
InChIKeyQGKKUFZEMNRSID-UHFFFAOYSA-N
XLogP3.04
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethoxymethyl)phenyl]acetonitrile
CID 170886209
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
2-(4-hydroxyphenyl)acetonitrile
CID 26548
4-(cyanomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 79185646
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
2-[2-(2-methoxypentyl)phenyl]acetonitrile
CID 156654421
2-[4-(hexan-2-ylamino)phenyl]acetonitrile
CID 43786419
2-[4-(heptan-3-ylamino)phenyl]acetonitrile
CID 63944926
pentane;2-phenylacetonitrile
CID 175401788
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-methoxy-5-(pentan-2-yloxymethyl)benzonitrile
CID 102981737
(2S,5S)-5-methoxy-2-phenylmethoxynonanenitrile
CID 131848311

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile (CID 144602773) is 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile is CCCC(OC)OCc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile?
The InChIKey is QGKKUFZEMNRSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-4-14(16-2)17-11-13-7-5-12(6-8-13)9-10-15/h5-8,14H,3-4,9,11H2,1-2H3.
What are the key properties of 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile?
2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methoxybutoxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 144602773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).