5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile

C13H17BrN2O — CID 54966211

IUPAC5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCNCc1cccc(Br)c1OCCCCC#N
InChIInChI=1S/C13H17BrN2O/c1-16-10-11-6-5-7-12(14)13(11)17-9-4-2-3-8-15/h5-7,16H,2-4,9-10H2,1H3
InChIKeyBMRQHDGRCBHQEP-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds7

About 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile

5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile (PubChem CID 54966211) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
PubChem CID54966211
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile
SMILESCNCc1cccc(Br)c1OCCCCC#N
InChIInChI=1S/C13H17BrN2O/c1-16-10-11-6-5-7-12(14)13(11)17-9-4-2-3-8-15/h5-7,16H,2-4,9-10H2,1H3
InChIKeyBMRQHDGRCBHQEP-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.24
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

1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61389630
1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671
2-[2-[2-bromo-6-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 61390167
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
CID 115954209
1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
CID 61390299
1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 61390224
1-[2-bromo-6-(methylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 61390217
1-[2-bromo-6-(methylaminomethyl)phenoxy]butan-2-ol
CID 61390227
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile?
The IUPAC name of 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile (CID 54966211) is 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile?
The canonical SMILES for 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile is CNCc1cccc(Br)c1OCCCCC#N.
What is the InChIKey of 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile?
The InChIKey is BMRQHDGRCBHQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-16-10-11-6-5-7-12(14)13(11)17-9-4-2-3-8-15/h5-7,16H,2-4,9-10H2,1H3.
What are the key properties of 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile?
5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-6-(methylaminomethyl)phenoxy]pentanenitrile is sourced from PubChem (CID 54966211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).