2-(4-bromoanilino)-2-methylheptanenitrile

C14H19BrN2 — CID 80557269

IUPAC2-(4-bromoanilino)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3
InChIKeyTYSPSHNGNLTXRE-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-bromoanilino)-2-methylheptanenitrile

2-(4-bromoanilino)-2-methylheptanenitrile (PubChem CID 80557269) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-methylheptanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-methylheptanenitrile
PubChem CID80557269
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name2-(4-bromoanilino)-2-methylheptanenitrile
SMILESCCCCCC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3
InChIKeyTYSPSHNGNLTXRE-UHFFFAOYSA-N
XLogP4.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.72
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

2-(4-fluoroanilino)-2-methylheptanenitrile
CID 80557640
2-(2-bromoanilino)-2-methyloctanenitrile
CID 63466711
2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
CID 54886416
2-(4-bromoanilino)-2-methylnonanoic acid
CID 60993267
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166
2-[(5-bromo-2-pyridinyl)amino]-2-methylbutanenitrile
CID 131735909
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
CID 60987654
1-bromo-4-[1-chloro-2-(chloromethyl)decan-2-yl]benzene
CID 79453166
2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
CID 107754927

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-methylheptanenitrile?
The IUPAC name of 2-(4-bromoanilino)-2-methylheptanenitrile (CID 80557269) is 2-(4-bromoanilino)-2-methylheptanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-methylheptanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-methylheptanenitrile is CCCCCC(C)(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-2-methylheptanenitrile?
The InChIKey is TYSPSHNGNLTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-3-4-5-10-14(2,11-16)17-13-8-6-12(15)7-9-13/h6-9,17H,3-5,10H2,1-2H3.
What are the key properties of 2-(4-bromoanilino)-2-methylheptanenitrile?
2-(4-bromoanilino)-2-methylheptanenitrile has a molecular weight of 295.22 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-methylheptanenitrile is sourced from PubChem (CID 80557269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).