4-(pentoxymethyl)benzonitrile

C13H17NO — CID 43275136

IUPAC4-(pentoxymethyl)benzonitrile
SMILESCCCCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5-8H,2-4,9,11H2,1H3
InChIKeyPCHPVWVDXHWEQG-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.27
Rot. Bonds6

About 4-(pentoxymethyl)benzonitrile

4-(pentoxymethyl)benzonitrile (PubChem CID 43275136) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(pentoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-(pentoxymethyl)benzonitrile
PubChem CID43275136
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-(pentoxymethyl)benzonitrile
SMILESCCCCCOCc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5-8H,2-4,9,11H2,1H3
InChIKeyPCHPVWVDXHWEQG-UHFFFAOYSA-N
XLogP3.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
1-methyl-4-(octoxymethyl)benzene
CID 86156710
4-(hexoxymethyl)phenol
CID 14816980
4-decoxybenzonitrile
CID 19021371
azane;hexoxymethylbenzene
CID 174805489
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
1-(chloromethyl)-4-(dodecoxymethyl)benzene
CID 71367802
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149
4-heptylbenzonitrile
CID 575863

Frequently Asked Questions

What is the IUPAC name of 4-(pentoxymethyl)benzonitrile?
The IUPAC name of 4-(pentoxymethyl)benzonitrile (CID 43275136) is 4-(pentoxymethyl)benzonitrile.
What is the SMILES notation for 4-(pentoxymethyl)benzonitrile?
The canonical SMILES for 4-(pentoxymethyl)benzonitrile is CCCCCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-(pentoxymethyl)benzonitrile?
The InChIKey is PCHPVWVDXHWEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-4-9-15-11-13-7-5-12(10-14)6-8-13/h5-8H,2-4,9,11H2,1H3.
What are the key properties of 4-(pentoxymethyl)benzonitrile?
4-(pentoxymethyl)benzonitrile has a molecular weight of 203.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentoxymethyl)benzonitrile is sourced from PubChem (CID 43275136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).