4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline

C28H32BrCl2N3O4 — CID 70550166

IUPAC4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C16H23BrN2O4.C12H9Cl2N/c1-11(20)22-6-4-5-7-23-16(21)12-8-13(10-19(2)3)15(18)14(17)9-12;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h8-9H,4-7,10,18H2,1-3H3;1-8,15H
InChIKeyDKXLDOFWYFVVAK-UHFFFAOYSA-N
MW625.39 g/mol
LogP7.33
Rot. Bonds10

About 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline

4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline (PubChem CID 70550166) has the molecular formula C28H32BrCl2N3O4 and a molecular weight of 625.39 g/mol. Its IUPAC name is 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline.

Molecular Properties

Compound Name4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
PubChem CID70550166
Molecular FormulaC28H32BrCl2N3O4
Molecular Weight625.39 g/mol
Exact Mass623.10
IUPAC Name4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
SMILESCC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1
InChIInChI=1S/C16H23BrN2O4.C12H9Cl2N/c1-11(20)22-6-4-5-7-23-16(21)12-8-13(10-19(2)3)15(18)14(17)9-12;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h8-9H,4-7,10,18H2,1-3H3;1-8,15H
InChIKeyDKXLDOFWYFVVAK-UHFFFAOYSA-N
XLogP7.33
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.39
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70550529
5-acetyloxypentyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548396
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216
5-acetyloxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548344
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516489
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 54552453
5-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxypentyl 4-amino-3-bromo-5-[[(1-ethylcyclopentyl)amino]methyl]benzoate
CID 70532986
4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxybutyl 4-amino-3-bromo-5-[(1-cyclohexylpropylamino)methyl]benzoate
CID 20516504
6-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyhexyl 4-amino-3-bromo-5-[[(1-ethylcyclohexyl)amino]methyl]benzoate
CID 20516125
5-chloropentyl 4-amino-3-bromo-5-[[methyl(propyl)amino]methyl]benzoate
CID 54226134
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline (CID 70550166) is 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline.
What is the SMILES notation for 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The canonical SMILES for 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline is CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN(C)C)c1.Clc1cccc(Cl)c1Nc1ccccc1.
What is the InChIKey of 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
The InChIKey is DKXLDOFWYFVVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4.C12H9Cl2N/c1-11(20)22-6-4-5-7-23-16(21)12-8-13(10-19(2)3)15(18)14(17)9-12;13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h8-9H,4-7,10,18H2,1-3H3;1-8,15H.
What are the key properties of 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline?
4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline has a molecular weight of 625.39 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutyl 4-amino-3-bromo-5-[(dimethylamino)methyl]benzoate;2,6-dichloro-N-phenylaniline is sourced from PubChem (CID 70550166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).