N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide

C14H19BrClNO3 — CID 106156353

IUPACN-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCOCC(CCBr)NC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C14H19BrClNO3/c1-10(20-13-5-3-4-11(16)8-13)14(18)17-12(6-7-15)9-19-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyVBZSAIYYHMJXBF-UHFFFAOYSA-N
MW364.67 g/mol
LogP3.02
Rot. Bonds8

About N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide

N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide (PubChem CID 106156353) has the molecular formula C14H19BrClNO3 and a molecular weight of 364.67 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide
PubChem CID106156353
Molecular FormulaC14H19BrClNO3
Molecular Weight364.67 g/mol
Exact Mass363.02
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCOCC(CCBr)NC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C14H19BrClNO3/c1-10(20-13-5-3-4-11(16)8-13)14(18)17-12(6-7-15)9-19-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyVBZSAIYYHMJXBF-UHFFFAOYSA-N
XLogP3.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide 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

(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 114316058
(2R)-2-(3-chlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 2169959
2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 78780294
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
N-(1-amino-4-methylpentan-2-yl)-2-(3-chlorophenoxy)propanamide;hydrochloride
CID 119586806
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)propanamide
CID 120505567
(2S)-2-(3-chlorophenoxy)-N-[(2R)-heptan-2-yl]propanamide
CID 40537766
2-(3-chlorophenoxy)-N-heptan-2-ylpropanamide
CID 4097223
ethyl 2-[2-(3-chlorophenoxy)propanoylamino]propanoate
CID 47368061
(2R)-2-(3-chlorophenoxy)-N-[(1R)-3-methyl-1-phenylbutyl]propanamide
CID 92679276
(2S)-2-(3-chlorophenoxy)-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 92679279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide (CID 106156353) is N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide is COCC(CCBr)NC(=O)C(C)Oc1cccc(Cl)c1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide?
The InChIKey is VBZSAIYYHMJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3/c1-10(20-13-5-3-4-11(16)8-13)14(18)17-12(6-7-15)9-19-2/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide?
N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide has a molecular weight of 364.67 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 106156353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).