2-bromo-4-(2-methoxyethylamino)benzonitrile

C10H11BrN2O — CID 107275717

IUPAC2-bromo-4-(2-methoxyethylamino)benzonitrile
SMILESCOCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H11BrN2O/c1-14-5-4-13-9-3-2-8(7-12)10(11)6-9/h2-3,6,13H,4-5H2,1H3
InChIKeyAAXAOQAOPKSROK-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.38
Rot. Bonds4

About 2-bromo-4-(2-methoxyethylamino)benzonitrile

2-bromo-4-(2-methoxyethylamino)benzonitrile (PubChem CID 107275717) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 2-bromo-4-(2-methoxyethylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2-methoxyethylamino)benzonitrile
PubChem CID107275717
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name2-bromo-4-(2-methoxyethylamino)benzonitrile
SMILESCOCCNc1ccc(C#N)c(Br)c1
InChIInChI=1S/C10H11BrN2O/c1-14-5-4-13-9-3-2-8(7-12)10(11)6-9/h2-3,6,13H,4-5H2,1H3
InChIKeyAAXAOQAOPKSROK-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

2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112736065
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
CID 107276396
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-bromo-3-chloro-N-(2-methoxyethyl)aniline
CID 107619929
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methoxyethylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(2-methoxyethylamino)benzonitrile (CID 107275717) is 2-bromo-4-(2-methoxyethylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2-methoxyethylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(2-methoxyethylamino)benzonitrile is COCCNc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methoxyethylamino)benzonitrile?
The InChIKey is AAXAOQAOPKSROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-14-5-4-13-9-3-2-8(7-12)10(11)6-9/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 2-bromo-4-(2-methoxyethylamino)benzonitrile?
2-bromo-4-(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 2-bromo-4-(2-methoxyethylamino)benzonitrile is sourced from PubChem (CID 107275717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).