4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide

C12H15BrCl2N2O — CID 114001735

IUPAC4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H15BrCl2N2O/c1-17(2)10(18)4-3-7-16-9-6-5-8(13)11(14)12(9)15/h5-6,16H,3-4,7H2,1-2H3
InChIKeySSGAYEYOZZRXQZ-UHFFFAOYSA-N
MW354.08 g/mol
LogP4.04
Rot. Bonds5

About 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide

4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide (PubChem CID 114001735) has the molecular formula C12H15BrCl2N2O and a molecular weight of 354.08 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide
PubChem CID114001735
Molecular FormulaC12H15BrCl2N2O
Molecular Weight354.08 g/mol
Exact Mass351.97
IUPAC Name4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H15BrCl2N2O/c1-17(2)10(18)4-3-7-16-9-6-5-8(13)11(14)12(9)15/h5-6,16H,3-4,7H2,1-2H3
InChIKeySSGAYEYOZZRXQZ-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.08
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
3-(4-bromo-2-chloroanilino)-N,N-dimethylpropanamide
CID 60960402
3-(2,4-dibromoanilino)-N,N-dimethylpropanamide
CID 61473010
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
1-(4-bromo-2,3-dichloroanilino)-2-methylpropan-2-ol
CID 107788903
methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
CID 107787368
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
3-(4-chloro-2-fluoroanilino)-N,N-dimethylpropanamide
CID 61469601
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-methylpropanamide
CID 107788653
4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide?
The IUPAC name of 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide (CID 114001735) is 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide is CN(C)C(=O)CCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide?
The InChIKey is SSGAYEYOZZRXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2N2O/c1-17(2)10(18)4-3-7-16-9-6-5-8(13)11(14)12(9)15/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide?
4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide has a molecular weight of 354.08 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide is sourced from PubChem (CID 114001735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).