2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide

C14H19BrN2O2 — CID 61251306

IUPAC2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1cccc(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C14H19BrN2O2/c1-4-12(18)16-10-6-5-7-11(8-10)17-14(19)13(15)9(2)3/h5-9,13H,4H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyPOUSHDVFLQZIOX-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.39
Rot. Bonds5

About 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide

2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide (PubChem CID 61251306) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
PubChem CID61251306
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
SMILESCCC(=O)Nc1cccc(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C14H19BrN2O2/c1-4-12(18)16-10-6-5-7-11(8-10)17-14(19)13(15)9(2)3/h5-9,13H,4H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyPOUSHDVFLQZIOX-UHFFFAOYSA-N
XLogP3.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.39
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

2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
2-methyl-N-[3-[[2-oxo-2-[4-(propanoylamino)anilino]ethyl]amino]phenyl]propanamide
CID 54831495
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
N-[3-(propan-2-ylsulfonylamino)phenyl]propanamide
CID 62999117
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
CID 43699889
2-[4-(2-methylpropyl)phenyl]-N-[3-(propanoylamino)phenyl]propanamide
CID 54782349
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167
N-(3-butan-2-ylphenyl)propanamide
CID 139481795
N-[3-[[2-(butan-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54833021

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide (CID 61251306) is 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide is CCC(=O)Nc1cccc(NC(=O)C(Br)C(C)C)c1.
What is the InChIKey of 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide?
The InChIKey is POUSHDVFLQZIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-4-12(18)16-10-6-5-7-11(8-10)17-14(19)13(15)9(2)3/h5-9,13H,4H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide?
2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide has a molecular weight of 327.22 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide is sourced from PubChem (CID 61251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).