3-bromo-4-[2-(methylamino)ethoxy]benzonitrile

C10H11BrN2O — CID 82801378

IUPAC3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
SMILESCNCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-13-4-5-14-10-3-2-8(7-12)6-9(10)11/h2-3,6,13H,4-5H2,1H3
InChIKeyLHYZDSWNCVDZDA-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.92
Rot. Bonds4

About 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile

3-bromo-4-[2-(methylamino)ethoxy]benzonitrile (PubChem CID 82801378) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
PubChem CID82801378
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
SMILESCNCCOc1ccc(C#N)cc1Br
InChIInChI=1S/C10H11BrN2O/c1-13-4-5-14-10-3-2-8(7-12)6-9(10)11/h2-3,6,13H,4-5H2,1H3
InChIKeyLHYZDSWNCVDZDA-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
3-bromo-4-octoxybenzonitrile
CID 82797429
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-bromo-4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 22685806
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
2-[2-bromo-4-(trifluoromethyl)phenoxy]-N-methylethanamine
CID 115512098
6-[2-(methylamino)ethoxy]pyridine-3-carbonitrile
CID 62349619
3-bromo-4-[4-(methylamino)phenoxy]benzonitrile
CID 82801460
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile?
The IUPAC name of 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile (CID 82801378) is 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile.
What is the SMILES notation for 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile?
The canonical SMILES for 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile is CNCCOc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile?
The InChIKey is LHYZDSWNCVDZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-13-4-5-14-10-3-2-8(7-12)6-9(10)11/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile?
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile has a molecular weight of 255.11 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(methylamino)ethoxy]benzonitrile is sourced from PubChem (CID 82801378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).