3-bromo-4-(5-methoxypentylamino)benzonitrile

C13H17BrN2O — CID 103865867

IUPAC3-bromo-4-(5-methoxypentylamino)benzonitrile
SMILESCOCCCCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-17-8-4-2-3-7-16-13-6-5-11(10-15)9-12(13)14/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyOAVOCZIVFAGEAZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.55
Rot. Bonds7

About 3-bromo-4-(5-methoxypentylamino)benzonitrile

3-bromo-4-(5-methoxypentylamino)benzonitrile (PubChem CID 103865867) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-4-(5-methoxypentylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(5-methoxypentylamino)benzonitrile
PubChem CID103865867
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-4-(5-methoxypentylamino)benzonitrile
SMILESCOCCCCCNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-17-8-4-2-3-7-16-13-6-5-11(10-15)9-12(13)14/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyOAVOCZIVFAGEAZ-UHFFFAOYSA-N
XLogP3.55
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
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CID 122133808
2-bromo-N-(4-methoxybutyl)aniline
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3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methoxypentylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(5-methoxypentylamino)benzonitrile (CID 103865867) is 3-bromo-4-(5-methoxypentylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(5-methoxypentylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(5-methoxypentylamino)benzonitrile is COCCCCCNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(5-methoxypentylamino)benzonitrile?
The InChIKey is OAVOCZIVFAGEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-17-8-4-2-3-7-16-13-6-5-11(10-15)9-12(13)14/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of 3-bromo-4-(5-methoxypentylamino)benzonitrile?
3-bromo-4-(5-methoxypentylamino)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methoxypentylamino)benzonitrile is sourced from PubChem (CID 103865867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).