2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile

C42H45Br2N5O — CID 160546539

IUPAC2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(C(C)(C)C#N)cc1.CC(C)(C#N)c1ccc(Br)cc1.CC(N)c1ccc(C(C)(C)C#N)cc1.N#CCc1ccc(Br)cc1
InChIInChI=1S/C12H16N2.C12H13NO.C10H10BrN.C8H6BrN/c2*1-9(14)10-4-6-11(7-5-10)12(2,3)8-13;1-10(2,7-12)8-3-5-9(11)6-4-8;9-8-3-1-7(2-4-8)5-6-10/h4-7,9H,14H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;1-4H,5H2
InChIKeyQXMSYTZXHHMKMW-UHFFFAOYSA-N
MW795.66 g/mol
LogP10.96
Rot. Bonds6

About 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile

2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile (PubChem CID 160546539) has the molecular formula C42H45Br2N5O and a molecular weight of 795.66 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile
PubChem CID160546539
Molecular FormulaC42H45Br2N5O
Molecular Weight795.66 g/mol
Exact Mass793.20
IUPAC Name2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(C(C)(C)C#N)cc1.CC(C)(C#N)c1ccc(Br)cc1.CC(N)c1ccc(C(C)(C)C#N)cc1.N#CCc1ccc(Br)cc1
InChIInChI=1S/C12H16N2.C12H13NO.C10H10BrN.C8H6BrN/c2*1-9(14)10-4-6-11(7-5-10)12(2,3)8-13;1-10(2,7-12)8-3-5-9(11)6-4-8;9-8-3-1-7(2-4-8)5-6-10/h4-7,9H,14H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;1-4H,5H2
InChIKeyQXMSYTZXHHMKMW-UHFFFAOYSA-N
XLogP10.96
TPSA138.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.66
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)propanenitrile
CID 159482863
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
CID 82178772
2-[4-[1-(4-bromophenyl)ethylamino]phenyl]acetonitrile
CID 43722207
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
4-tert-butyl-N-[1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55387870
1-(4-bromophenyl)ethanone;butane
CID 69403420
2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-2-methylpropanenitrile
CID 71061181
benzene;1-(4-bromophenyl)ethanone
CID 174710467

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile (CID 160546539) is 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile is CC(=O)c1ccc(C(C)(C)C#N)cc1.CC(C)(C#N)c1ccc(Br)cc1.CC(N)c1ccc(C(C)(C)C#N)cc1.N#CCc1ccc(Br)cc1.
What is the InChIKey of 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile?
The InChIKey is QXMSYTZXHHMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C12H13NO.C10H10BrN.C8H6BrN/c2*1-9(14)10-4-6-11(7-5-10)12(2,3)8-13;1-10(2,7-12)8-3-5-9(11)6-4-8;9-8-3-1-7(2-4-8)5-6-10/h4-7,9H,14H2,1-3H3;4-7H,1-3H3;3-6H,1-2H3;1-4H,5H2.
What are the key properties of 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile?
2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile has a molecular weight of 795.66 g/mol, XLogP of 10.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)-2-methylpropanenitrile;2-[4-(1-aminoethyl)phenyl]-2-methylpropanenitrile;2-(4-bromophenyl)acetonitrile;2-(4-bromophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 160546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).