2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile

C19H21NO2 — CID 19050198

IUPAC2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
SMILESCCCCOc1ccc(OCc2ccccc2CC#N)cc1
InChIInChI=1S/C19H21NO2/c1-2-3-14-21-18-8-10-19(11-9-18)22-15-17-7-5-4-6-16(17)12-13-20/h4-11H,2-3,12,14-15H2,1H3
InChIKeyVDJTYQGONTYAHU-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.51
Rot. Bonds8

About 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile

2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile (PubChem CID 19050198) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
PubChem CID19050198
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile
SMILESCCCCOc1ccc(OCc2ccccc2CC#N)cc1
InChIInChI=1S/C19H21NO2/c1-2-3-14-21-18-8-10-19(11-9-18)22-15-17-7-5-4-6-16(17)12-13-20/h4-11H,2-3,12,14-15H2,1H3
InChIKeyVDJTYQGONTYAHU-UHFFFAOYSA-N
XLogP4.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1,4-dibutoxybenzene;phenol
CID 174756360
2-[4-[(2-aminophenyl)methoxy]phenyl]acetonitrile
CID 18069564
2-[2-[(dibutylamino)methyl]phenyl]acetonitrile
CID 82135603
2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
CID 22356632
2-[2-[(4-butylphenoxy)methyl]phenyl]ethanamine
CID 115493361
1,4-dipentoxybenzene
CID 18314717
2-[2-(2-methoxyethyl)phenyl]acetonitrile
CID 22645928
4-decoxybenzonitrile
CID 19021371
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile (CID 19050198) is 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile is CCCCOc1ccc(OCc2ccccc2CC#N)cc1.
What is the InChIKey of 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile?
The InChIKey is VDJTYQGONTYAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-3-14-21-18-8-10-19(11-9-18)22-15-17-7-5-4-6-16(17)12-13-20/h4-11H,2-3,12,14-15H2,1H3.
What are the key properties of 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile?
2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile has a molecular weight of 295.38 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-butoxyphenoxy)methyl]phenyl]acetonitrile is sourced from PubChem (CID 19050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).