2-bromo-6-(2,2-dimethylheptylamino)benzonitrile

C16H23BrN2 — CID 114881217

IUPAC2-bromo-6-(2,2-dimethylheptylamino)benzonitrile
SMILESCCCCCC(C)(C)CNc1cccc(Br)c1C#N
InChIInChI=1S/C16H23BrN2/c1-4-5-6-10-16(2,3)12-19-15-9-7-8-14(17)13(15)11-18/h7-9,19H,4-6,10,12H2,1-3H3
InChIKeyQGLMYIKCDFNWES-UHFFFAOYSA-N
MW323.28 g/mol
LogP5.34
Rot. Bonds7

About 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile

2-bromo-6-(2,2-dimethylheptylamino)benzonitrile (PubChem CID 114881217) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2,2-dimethylheptylamino)benzonitrile
PubChem CID114881217
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name2-bromo-6-(2,2-dimethylheptylamino)benzonitrile
SMILESCCCCCC(C)(C)CNc1cccc(Br)c1C#N
InChIInChI=1S/C16H23BrN2/c1-4-5-6-10-16(2,3)12-19-15-9-7-8-14(17)13(15)11-18/h7-9,19H,4-6,10,12H2,1-3H3
InChIKeyQGLMYIKCDFNWES-UHFFFAOYSA-N
XLogP5.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.28
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile?
The IUPAC name of 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile (CID 114881217) is 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile?
The canonical SMILES for 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile is CCCCCC(C)(C)CNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile?
The InChIKey is QGLMYIKCDFNWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-4-5-6-10-16(2,3)12-19-15-9-7-8-14(17)13(15)11-18/h7-9,19H,4-6,10,12H2,1-3H3.
What are the key properties of 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile?
2-bromo-6-(2,2-dimethylheptylamino)benzonitrile has a molecular weight of 323.28 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,2-dimethylheptylamino)benzonitrile is sourced from PubChem (CID 114881217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).