2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile

C14H19BrN2O — CID 54886416

IUPAC2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
SMILESCOC(C)(C)CC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c1-13(2,18-4)9-14(3,10-16)17-12-7-5-11(15)6-8-12/h5-8,17H,9H2,1-4H3
InChIKeyYWGVMLSZCFPRCT-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.96
Rot. Bonds5

About 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile

2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile (PubChem CID 54886416) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
PubChem CID54886416
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
SMILESCOC(C)(C)CC(C)(C#N)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O/c1-13(2,18-4)9-14(3,10-16)17-12-7-5-11(15)6-8-12/h5-8,17H,9H2,1-4H3
InChIKeyYWGVMLSZCFPRCT-UHFFFAOYSA-N
XLogP3.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromoanilino)-2-methylheptanenitrile
CID 80557269
4-bromo-N-(2-methoxy-2-methylpropyl)aniline
CID 130906263
2-(4-methoxyanilino)-2-methylpentanenitrile
CID 60988166
2-(3-bromoanilino)-3-hydroxy-2-methylpropanenitrile
CID 130509135
2-N-(4-bromophenyl)-4-methoxy-4-methylpentane-1,2-diamine
CID 106675740
2-[(5-bromo-2-pyridinyl)amino]-2-methylbutanenitrile
CID 131735909
2-(4-bromoanilino)-3,3-dimethylbutanenitrile
CID 61326619
2-(4-chloroanilino)-2,4-dimethylpentanenitrile
CID 60987308
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
CID 129390929
2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
CID 114831825
2-N-(4-bromophenyl)-4-methoxy-2-methylbutane-1,2-diamine
CID 65384910

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile?
The IUPAC name of 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile (CID 54886416) is 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile is COC(C)(C)CC(C)(C#N)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile?
The InChIKey is YWGVMLSZCFPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-13(2,18-4)9-14(3,10-16)17-12-7-5-11(15)6-8-12/h5-8,17H,9H2,1-4H3.
What are the key properties of 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile?
2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile is sourced from PubChem (CID 54886416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).