4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile

C13H17BrN2O — CID 112620093

IUPAC4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
SMILESCNCc1cc(Br)cc(C)c1OCCCC#N
InChIInChI=1S/C13H17BrN2O/c1-10-7-12(14)8-11(9-16-2)13(10)17-6-4-3-5-15/h7-8,16H,3-4,6,9H2,1-2H3
InChIKeyBEOGURKZOAETMA-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.16
Rot. Bonds6

About 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile

4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile (PubChem CID 112620093) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
PubChem CID112620093
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
SMILESCNCc1cc(Br)cc(C)c1OCCCC#N
InChIInChI=1S/C13H17BrN2O/c1-10-7-12(14)8-11(9-16-2)13(10)17-6-4-3-5-15/h7-8,16H,3-4,6,9H2,1-2H3
InChIKeyBEOGURKZOAETMA-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.16
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

5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile (CID 112620093) is 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile is CNCc1cc(Br)cc(C)c1OCCCC#N.
What is the InChIKey of 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
The InChIKey is BEOGURKZOAETMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-7-12(14)8-11(9-16-2)13(10)17-6-4-3-5-15/h7-8,16H,3-4,6,9H2,1-2H3.
What are the key properties of 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile?
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 112620093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).