2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide

C12H14BrClN2O2 — CID 114014319

IUPAC2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide
SMILESCC(Br)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C12H14BrClN2O2/c1-7(13)11(17)15-10-6-8(14)4-5-9(10)12(18)16(2)3/h4-7H,1-3H3,(H,15,17)
InChIKeyKVZIYIYXVXWAHF-UHFFFAOYSA-N
MW333.61 g/mol
LogP2.76
Rot. Bonds3

About 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide

2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide (PubChem CID 114014319) has the molecular formula C12H14BrClN2O2 and a molecular weight of 333.61 g/mol. Its IUPAC name is 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide
PubChem CID114014319
Molecular FormulaC12H14BrClN2O2
Molecular Weight333.61 g/mol
Exact Mass331.99
IUPAC Name2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide
SMILESCC(Br)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C
InChIInChI=1S/C12H14BrClN2O2/c1-7(13)11(17)15-10-6-8(14)4-5-9(10)12(18)16(2)3/h4-7H,1-3H3,(H,15,17)
InChIKeyKVZIYIYXVXWAHF-UHFFFAOYSA-N
XLogP2.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 104683758
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
4-chloro-N,N-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzamide
CID 60843063
4-chloro-2-[(2-chloroacetyl)amino]-N,N-dimethylbenzamide
CID 43695965
methyl 2-[5-chloro-2-(dimethylcarbamoyl)anilino]propanoate
CID 66172721
2-bromo-N-(4-chloro-2-iodophenyl)propanamide
CID 107906024
4-chloro-2-(2,2-dimethoxyethylamino)-N,N-dimethylbenzamide
CID 55234275
4-chloro-N,N-dimethyl-2-(octan-2-ylamino)benzamide
CID 43737653
2-[(2-amino-2-methylpentanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 60847700
4-chloro-2-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116501092
dimethyl (E)-2-[5-chloro-2-(dimethylcarbamoyl)anilino]but-2-enedioate
CID 168566085

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide?
The IUPAC name of 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide (CID 114014319) is 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide is CC(Br)C(=O)Nc1cc(Cl)ccc1C(=O)N(C)C.
What is the InChIKey of 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide?
The InChIKey is KVZIYIYXVXWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O2/c1-7(13)11(17)15-10-6-8(14)4-5-9(10)12(18)16(2)3/h4-7H,1-3H3,(H,15,17).
What are the key properties of 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide?
2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide has a molecular weight of 333.61 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoylamino)-4-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 114014319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).