(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide

C12H15BrClNO — CID 97357261

IUPAC(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Cl)c(C)c1Br
InChIInChI=1S/C12H15BrClNO/c1-6-5-7(2)11(8(3)10(6)13)15-12(16)9(4)14/h5,9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyAZGRPSTVOBOADQ-VIFPVBQESA-N
MW304.62 g/mol
LogP3.94
Rot. Bonds2

About (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide

(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide (PubChem CID 97357261) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide
PubChem CID97357261
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide
SMILESCc1cc(C)c(NC(=O)[C@H](C)Cl)c(C)c1Br
InChIInChI=1S/C12H15BrClNO/c1-6-5-7(2)11(8(3)10(6)13)15-12(16)9(4)14/h5,9H,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyAZGRPSTVOBOADQ-VIFPVBQESA-N
XLogP3.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxylatomethyl)amino]acetate
CID 91618133
2-hydroxy-N-(2,3,5,6-tetramethylphenyl)propanamide
CID 115140366
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248
2-chloro-N-(2,6-dichloro-4-fluorophenyl)propanamide
CID 83078635
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
2-chloro-N-(2,5-dimethylpyrazol-3-yl)propanamide
CID 43180348
2-chloro-N-(5-methyl-3-pyridinyl)propanamide
CID 103881690
N-(3-bromo-4-methoxy-2,6-dimethylphenyl)acetamide
CID 155615406
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
N-(4-bromo-2,6-dimethylphenyl)-2-methylsulfonylpropanamide
CID 112690775

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide?
The IUPAC name of (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide (CID 97357261) is (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide.
What is the SMILES notation for (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide?
The canonical SMILES for (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide is Cc1cc(C)c(NC(=O)[C@H](C)Cl)c(C)c1Br.
What is the InChIKey of (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide?
The InChIKey is AZGRPSTVOBOADQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-6-5-7(2)11(8(3)10(6)13)15-12(16)9(4)14/h5,9H,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide?
(2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide has a molecular weight of 304.62 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-bromo-2,4,6-trimethylphenyl)-2-chloropropanamide is sourced from PubChem (CID 97357261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).