5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile

C13H16Br2N2 — CID 65253982

IUPAC5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNJVVLUMXKQXJAI-UHFFFAOYSA-N
MW360.09 g/mol
LogP4.95
Rot. Bonds5

About 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile

5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile (PubChem CID 65253982) has the molecular formula C13H16Br2N2 and a molecular weight of 360.09 g/mol. Its IUPAC name is 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
PubChem CID65253982
Molecular FormulaC13H16Br2N2
Molecular Weight360.09 g/mol
Exact Mass357.97
IUPAC Name5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCNc1cc(Br)ccc1Br
InChIInChI=1S/C13H16Br2N2/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNJVVLUMXKQXJAI-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.09
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile 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

N-[4-bromo-2-[(4-cyano-4-methylpentyl)amino]phenyl]acetamide
CID 75381830
2,5-dibromo-N-decylaniline
CID 63492917
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712
5-(4-bromo-2-methylphenoxy)-2,2-dimethylpentanenitrile
CID 65255745
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
3-(2,5-dibromoanilino)-2-methylpropanenitrile
CID 61466960
2-(2,5-dibromoanilino)ethanol
CID 61467228
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
2,4-dibromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513613

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile (CID 65253982) is 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCNc1cc(Br)ccc1Br.
What is the InChIKey of 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile?
The InChIKey is NJVVLUMXKQXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2/c1-13(2,9-16)6-3-7-17-12-8-10(14)4-5-11(12)15/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile?
5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile has a molecular weight of 360.09 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromoanilino)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65253982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).