4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide

C14H19BrN2O3 — CID 56820513

IUPAC4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
SMILESCc1ccc(OCCC(=O)NCCCC(N)=O)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10-4-5-12(11(15)9-10)20-8-6-14(19)17-7-2-3-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyCMNHKLSJUQHKAM-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.91
Rot. Bonds8

About 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide

4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide (PubChem CID 56820513) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide.

Molecular Properties

Compound Name4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
PubChem CID56820513
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
SMILESCc1ccc(OCCC(=O)NCCCC(N)=O)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10-4-5-12(11(15)9-10)20-8-6-14(19)17-7-2-3-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H2,16,18)(H,17,19)
InChIKeyCMNHKLSJUQHKAM-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119503723
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
N-(2-amino-2-ethylbutyl)-3-(2-bromo-4-methylphenoxy)propanamide;hydrochloride
CID 119643302
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
N-[3-(aminomethyl)pentan-3-yl]-3-(2-bromo-4-methylphenoxy)propanamide;hydrochloride
CID 119571557
3-[3-(2-bromo-4-methylphenoxy)propanoylamino]-2-methylbenzamide
CID 86851764
3-(2,5-dimethylphenoxy)-N-(5-hydroxypentyl)propanamide
CID 107318602
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide?
The IUPAC name of 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide (CID 56820513) is 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide.
What is the SMILES notation for 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide?
The canonical SMILES for 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide is Cc1ccc(OCCC(=O)NCCCC(N)=O)c(Br)c1.
What is the InChIKey of 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide?
The InChIKey is CMNHKLSJUQHKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-4-5-12(11(15)9-10)20-8-6-14(19)17-7-2-3-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide?
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide has a molecular weight of 343.22 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide is sourced from PubChem (CID 56820513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).