5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile

C15H21BrN2 — CID 103579712

IUPAC5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
SMILESCc1cc(NCCCC(C)(C)C#N)cc(C)c1Br
InChIInChI=1S/C15H21BrN2/c1-11-8-13(9-12(2)14(11)16)18-7-5-6-15(3,4)10-17/h8-9,18H,5-7H2,1-4H3
InChIKeyHUQBEAQXHZQWTG-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.81
Rot. Bonds5

About 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile

5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile (PubChem CID 103579712) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
PubChem CID103579712
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
SMILESCc1cc(NCCCC(C)(C)C#N)cc(C)c1Br
InChIInChI=1S/C15H21BrN2/c1-11-8-13(9-12(2)14(11)16)18-7-5-6-15(3,4)10-17/h8-9,18H,5-7H2,1-4H3
InChIKeyHUQBEAQXHZQWTG-UHFFFAOYSA-N
XLogP4.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.81
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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Related Compounds

4-Bromo-N,N,3,5-tetramethylaniline
CID 44629944
4-bromo-N,3-dimethylaniline hydrochloride
CID 137949423
3-[(4-Bromo-3-methylanilino)methyl]benzonitrile
CID 28446684
4-Bromo-n,3-dimethylaniline
CID 21886573
5-Bromo-2-(propylamino)benzonitrile
CID 82708560
2-(4-Bromoanilino)-2-phenylacetonitrile
CID 347503
2-Anilino-2-(2-bromophenyl)acetonitrile
CID 9994199
4-Bromo-N-decyl-3-(trifluoromethyl)aniline
CID 18329310
4-bromo-3-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 28574797
4-bromo-N-ethyl-3-(trifluoromethyl)aniline
CID 43228571
4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 86585780
(4-Bromo-3,5-dimethyl-phenyl)-(2-fluoro-ethyl)-amine
CID 86672778

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile (CID 103579712) is 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile is Cc1cc(NCCCC(C)(C)C#N)cc(C)c1Br.
What is the InChIKey of 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile?
The InChIKey is HUQBEAQXHZQWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-11-8-13(9-12(2)14(11)16)18-7-5-6-15(3,4)10-17/h8-9,18H,5-7H2,1-4H3.
What are the key properties of 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile?
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile has a molecular weight of 309.25 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 103579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).