6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile

C16H23BrN2O — CID 106713599

IUPAC6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(Br)cc1CCN
InChIInChI=1S/C16H23BrN2O/c1-16(2,12-19)8-3-4-10-20-15-6-5-14(17)11-13(15)7-9-18/h5-6,11H,3-4,7-10,18H2,1-2H3
InChIKeyAWNXMJNLJAUWEJ-UHFFFAOYSA-N
MW339.28 g/mol
LogP4.05
Rot. Bonds8

About 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile

6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713599) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713599
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1ccc(Br)cc1CCN
InChIInChI=1S/C16H23BrN2O/c1-16(2,12-19)8-3-4-10-20-15-6-5-14(17)11-13(15)7-9-18/h5-6,11H,3-4,7-10,18H2,1-2H3
InChIKeyAWNXMJNLJAUWEJ-UHFFFAOYSA-N
XLogP4.05
TPSA59.04 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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
2-(5-bromo-2-heptoxyphenyl)ethanamine
CID 55199979
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
2-[5-bromo-2-(3-methylbutoxy)phenyl]ethanamine
CID 60905415
4-(4-bromo-2-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65253546
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
2-(5-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 60905064
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255404
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
6-[4-[(1R)-1-aminoethyl]-2-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708892
3-[5-bromo-2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063029

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile (CID 106713599) is 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1ccc(Br)cc1CCN.
What is the InChIKey of 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is AWNXMJNLJAUWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-16(2,12-19)8-3-4-10-20-15-6-5-14(17)11-13(15)7-9-18/h5-6,11H,3-4,7-10,18H2,1-2H3.
What are the key properties of 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile?
6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 339.28 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).