6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

C16H23BrN2O — CID 106708771

IUPAC6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCNCc1cc(Br)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23BrN2O/c1-16(2,12-18)8-4-5-9-20-15-7-6-14(17)10-13(15)11-19-3/h6-7,10,19H,4-5,8-9,11H2,1-3H3
InChIKeyPSLXYEQOOKHWIP-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.27
Rot. Bonds8

About 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile

6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708771) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708771
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCNCc1cc(Br)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C16H23BrN2O/c1-16(2,12-18)8-4-5-9-20-15-7-6-14(17)10-13(15)11-19-3/h6-7,10,19H,4-5,8-9,11H2,1-3H3
InChIKeyPSLXYEQOOKHWIP-UHFFFAOYSA-N
XLogP4.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 54.27
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

6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713599
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
6-[2-(ethylaminomethyl)-4-methylphenoxy]-2,2-dimethylhexanenitrile
CID 106708824
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106708771) is 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is CNCc1cc(Br)ccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is PSLXYEQOOKHWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(2,12-18)8-4-5-9-20-15-7-6-14(17)10-13(15)11-19-3/h6-7,10,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 339.28 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).