2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide

C13H16BrCl2NO — CID 43095602

IUPAC2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16BrCl2NO/c1-8(2)12(14)13(18)17-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyAQAQYKSNMMHXTQ-UHFFFAOYSA-N
MW353.09 g/mol
LogP4.07
Rot. Bonds5

About 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide

2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 43095602) has the molecular formula C13H16BrCl2NO and a molecular weight of 353.09 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
PubChem CID43095602
Molecular FormulaC13H16BrCl2NO
Molecular Weight353.09 g/mol
Exact Mass350.98
IUPAC Name2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16BrCl2NO/c1-8(2)12(14)13(18)17-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18)
InChIKeyAQAQYKSNMMHXTQ-UHFFFAOYSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]butanediamide
CID 60847585
N-[2-(2,4-dichlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62853416
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide;hydrochloride
CID 119263881
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763
4-amino-5-[2-(2,4-dichlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64895020
2-cyano-N-[2-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 68726093
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methoxybutanamide
CID 55080863
2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 42697462
5-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylpentanamide
CID 82017216

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide (CID 43095602) is 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is CC(C)C(Br)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is AQAQYKSNMMHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO/c1-8(2)12(14)13(18)17-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide?
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 353.09 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 43095602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).