2-butoxy-6-phenylmethoxybenzonitrile

C18H19NO2 — CID 90930969

IUPAC2-butoxy-6-phenylmethoxybenzonitrile
SMILESCCCCOc1cccc(OCc2ccccc2)c1C#N
InChIInChI=1S/C18H19NO2/c1-2-3-12-20-17-10-7-11-18(16(17)13-19)21-14-15-8-5-4-6-9-15/h4-11H,2-3,12,14H2,1H3
InChIKeyITZGYNTYODMCMD-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.32
Rot. Bonds7

About 2-butoxy-6-phenylmethoxybenzonitrile

2-butoxy-6-phenylmethoxybenzonitrile (PubChem CID 90930969) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-butoxy-6-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name2-butoxy-6-phenylmethoxybenzonitrile
PubChem CID90930969
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-butoxy-6-phenylmethoxybenzonitrile
SMILESCCCCOc1cccc(OCc2ccccc2)c1C#N
InChIInChI=1S/C18H19NO2/c1-2-3-12-20-17-10-7-11-18(16(17)13-19)21-14-15-8-5-4-6-9-15/h4-11H,2-3,12,14H2,1H3
InChIKeyITZGYNTYODMCMD-UHFFFAOYSA-N
XLogP4.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-6-phenylmethoxybenzonitrile?
The IUPAC name of 2-butoxy-6-phenylmethoxybenzonitrile (CID 90930969) is 2-butoxy-6-phenylmethoxybenzonitrile.
What is the SMILES notation for 2-butoxy-6-phenylmethoxybenzonitrile?
The canonical SMILES for 2-butoxy-6-phenylmethoxybenzonitrile is CCCCOc1cccc(OCc2ccccc2)c1C#N.
What is the InChIKey of 2-butoxy-6-phenylmethoxybenzonitrile?
The InChIKey is ITZGYNTYODMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-12-20-17-10-7-11-18(16(17)13-19)21-14-15-8-5-4-6-9-15/h4-11H,2-3,12,14H2,1H3.
What are the key properties of 2-butoxy-6-phenylmethoxybenzonitrile?
2-butoxy-6-phenylmethoxybenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-phenylmethoxybenzonitrile is sourced from PubChem (CID 90930969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).