(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide

C15H21BrN2O2 — CID 40803264

IUPAC(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide
SMILESCC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H21BrN2O2/c1-4-12(16)15(20)17-8-7-14(19)18-13-9-10(2)5-6-11(13)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyMWDIDRLHETUTII-LBPRGKRZSA-N
MW341.25 g/mol
LogP2.92
Rot. Bonds6

About (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide

(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide (PubChem CID 40803264) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide
PubChem CID40803264
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide
SMILESCC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H21BrN2O2/c1-4-12(16)15(20)17-8-7-14(19)18-13-9-10(2)5-6-11(13)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyMWDIDRLHETUTII-LBPRGKRZSA-N
XLogP2.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]pentanamide
CID 40803266
(2R)-2-bromo-N-[3-(4-methylanilino)-3-oxopropyl]butanamide
CID 40803225
(2R)-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-2-methylbutanamide
CID 94819863
N-(2,5-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032011
4-amino-N-(2,5-dimethylphenyl)pentanamide;hydrochloride
CID 120558604
(2R)-2-bromo-N-[3-(3-fluoroanilino)-3-oxopropyl]butanamide
CID 40803233
5-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82683861
N-(2,5-dimethylphenyl)-3-(dipropylamino)propanamide
CID 109033115
N-(3-acetamido-4-methylphenyl)-2-bromobutanamide
CID 55125591
ethyl 4-[3-[[(2S)-2-bromobutanoyl]amino]propanoylamino]benzoate
CID 40803216
N-(2,5-dimethylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119669251
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide?
The IUPAC name of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide (CID 40803264) is (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide.
What is the SMILES notation for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide?
The canonical SMILES for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide is CC[C@H](Br)C(=O)NCCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide?
The InChIKey is MWDIDRLHETUTII-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-4-12(16)15(20)17-8-7-14(19)18-13-9-10(2)5-6-11(13)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide?
(2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide has a molecular weight of 341.25 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-[3-(2,5-dimethylanilino)-3-oxopropyl]butanamide is sourced from PubChem (CID 40803264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).