3-bromo-5-(2-methoxyethylamino)benzonitrile

C10H11BrN2O — CID 68773351

IUPAC3-bromo-5-(2-methoxyethylamino)benzonitrile
SMILESCOCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-14-3-2-13-10-5-8(7-12)4-9(11)6-10/h4-6,13H,2-3H2,1H3
InChIKeyHRSZVQXXXHYWNV-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.38
Rot. Bonds4

About 3-bromo-5-(2-methoxyethylamino)benzonitrile

3-bromo-5-(2-methoxyethylamino)benzonitrile (PubChem CID 68773351) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyethylamino)benzonitrile
PubChem CID68773351
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name3-bromo-5-(2-methoxyethylamino)benzonitrile
SMILESCOCCNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-14-3-2-13-10-5-8(7-12)4-9(11)6-10/h4-6,13H,2-3H2,1H3
InChIKeyHRSZVQXXXHYWNV-UHFFFAOYSA-N
XLogP2.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.38
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

3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
methyl 2-(3-bromo-5-cyanoanilino)acetate
CID 102815053
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxyethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(2-methoxyethylamino)benzonitrile (CID 68773351) is 3-bromo-5-(2-methoxyethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2-methoxyethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2-methoxyethylamino)benzonitrile is COCCNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(2-methoxyethylamino)benzonitrile?
The InChIKey is HRSZVQXXXHYWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-3-2-13-10-5-8(7-12)4-9(11)6-10/h4-6,13H,2-3H2,1H3.
What are the key properties of 3-bromo-5-(2-methoxyethylamino)benzonitrile?
3-bromo-5-(2-methoxyethylamino)benzonitrile has a molecular weight of 255.11 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxyethylamino)benzonitrile is sourced from PubChem (CID 68773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).