2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile

C17H18BrN3 — CID 60990280

IUPAC2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile
SMILESCN(C)c1ccc(C(C)(C#N)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrN3/c1-17(12-19,20-15-6-4-5-14(18)11-15)13-7-9-16(10-8-13)21(2)3/h4-11,20H,1-3H3
InChIKeyUBIMYZNECACMAE-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.37
Rot. Bonds4

About 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile

2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile (PubChem CID 60990280) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile
PubChem CID60990280
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile
SMILESCN(C)c1ccc(C(C)(C#N)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrN3/c1-17(12-19,20-15-6-4-5-14(18)11-15)13-7-9-16(10-8-13)21(2)3/h4-11,20H,1-3H3
InChIKeyUBIMYZNECACMAE-UHFFFAOYSA-N
XLogP4.37
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromoanilino)-2-cyclohexylpropanenitrile
CID 54886889
2-[4-(dimethylamino)phenyl]-2-(ethylamino)propanenitrile
CID 60965770
2-(3-bromoanilino)-3-hydroxy-2-methylpropanenitrile
CID 130509135
2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 46187811
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
CID 82964693
2-methyl-2-(3-methylanilino)propanenitrile
CID 60719838
2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
CID 114831825
2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 82963424
2-(3-bromoanilino)-2-(4-methylphenyl)propanamide
CID 60991987
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662
2-(3-bromoanilino)-2-(4-bromophenyl)propanamide
CID 60992244
2-(3-bromoanilino)-2-cyclopropylpropanoic acid
CID 60994138

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile?
The IUPAC name of 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile (CID 60990280) is 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile.
What is the SMILES notation for 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile?
The canonical SMILES for 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile is CN(C)c1ccc(C(C)(C#N)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile?
The InChIKey is UBIMYZNECACMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-17(12-19,20-15-6-4-5-14(18)11-15)13-7-9-16(10-8-13)21(2)3/h4-11,20H,1-3H3.
What are the key properties of 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile?
2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile has a molecular weight of 344.26 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile is sourced from PubChem (CID 60990280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).