1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone

C32H32Br2N2O2 — CID 159490672

IUPAC1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(Nc2ccccc2)cc1C.Cc1cc(Nc2ccc(Br)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C16H15Br2NO.C16H17NO/c1-10-7-14(8-11(2)16(10)15(20)9-17)19-13-5-3-12(18)4-6-13;1-11-9-15(10-12(2)16(11)13(3)18)17-14-7-5-4-6-8-14/h3-8,19H,9H2,1-2H3;4-10,17H,1-3H3
InChIKeyLYDNHBINSZKXIM-UHFFFAOYSA-N
MW636.43 g/mol
LogP9.64
Rot. Bonds7

About 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone

1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone (PubChem CID 159490672) has the molecular formula C32H32Br2N2O2 and a molecular weight of 636.43 g/mol. Its IUPAC name is 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone
PubChem CID159490672
Molecular FormulaC32H32Br2N2O2
Molecular Weight636.43 g/mol
Exact Mass634.08
IUPAC Name1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(Nc2ccccc2)cc1C.Cc1cc(Nc2ccc(Br)cc2)cc(C)c1C(=O)CBr
InChIInChI=1S/C16H15Br2NO.C16H17NO/c1-10-7-14(8-11(2)16(10)15(20)9-17)19-13-5-3-12(18)4-6-13;1-11-9-15(10-12(2)16(11)13(3)18)17-14-7-5-4-6-8-14/h3-8,19H,9H2,1-2H3;4-10,17H,1-3H3
InChIKeyLYDNHBINSZKXIM-UHFFFAOYSA-N
XLogP9.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.43
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetyl-3,5-dimethylphenyl)acetamide;N-[4-(2-bromoacetyl)-3,5-dimethylphenyl]acetamide
CID 158943611
N-(4-anilino-2,6-dimethylphenyl)acetamide
CID 69353089
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
4-anilino-2,6-dimethylphenol
CID 25129480
N-(4-anilinophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013861
4-N-(3,4-dimethylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 139604467
2-bromo-1-(2-methylnaphthalen-1-yl)ethanone;1-(2-methylnaphthalen-1-yl)ethanone;molecular bromine
CID 162190058
acetonitrile;2-bromo-1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone;1-(2,6-dimethyl-4-propan-2-yloxyphenyl)ethanone
CID 160806718
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
(4-anilino-2-methylphenyl) 2-methylprop-2-enoate
CID 21326582
4-N-(4-bromophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876895
2-[2-(4-bromoanilino)phenyl]acetic acid
CID 18546402

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone (CID 159490672) is 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone is CC(=O)c1c(C)cc(Nc2ccccc2)cc1C.Cc1cc(Nc2ccc(Br)cc2)cc(C)c1C(=O)CBr.
What is the InChIKey of 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone?
The InChIKey is LYDNHBINSZKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO.C16H17NO/c1-10-7-14(8-11(2)16(10)15(20)9-17)19-13-5-3-12(18)4-6-13;1-11-9-15(10-12(2)16(11)13(3)18)17-14-7-5-4-6-8-14/h3-8,19H,9H2,1-2H3;4-10,17H,1-3H3.
What are the key properties of 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone?
1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone has a molecular weight of 636.43 g/mol, XLogP of 9.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-2,6-dimethylphenyl)ethanone;2-bromo-1-[4-(4-bromoanilino)-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 159490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).