2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide

C13H18BrNO3 — CID 78888648

IUPAC2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCO)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9-4-5-12(11(14)8-9)18-10(2)13(17)15-6-3-7-16/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyIRMVEGDIDNFRGB-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.02
Rot. Bonds6

About 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide

2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide (PubChem CID 78888648) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
PubChem CID78888648
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide
SMILESCc1ccc(OC(C)C(=O)NCCCO)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9-4-5-12(11(14)8-9)18-10(2)13(17)15-6-3-7-16/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17)
InChIKeyIRMVEGDIDNFRGB-UHFFFAOYSA-N
XLogP2.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.02
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

2-(2-bromo-4-chlorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 43417581
(2R)-2-(2-bromo-4-methylphenoxy)-N-ethylpropanamide
CID 8643879
2-(2-bromo-4-methylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide
CID 119391338
2-(2-bromo-4-methylphenoxy)propanehydrazide
CID 2789718
2-(2-bromo-4-methylphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 47055671
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-methylphenoxy)propanamide
CID 120508965
2-(2,5-dimethylphenoxy)-N-[6-[2-(2,5-dimethylphenoxy)propanoylamino]hexyl]propanamide
CID 4945104
2-(2-bromo-4-methylphenoxy)-N-[3-(2-methylbenzimidazol-1-yl)propyl]propanamide
CID 55794081
2-(2-bromo-4-methylphenoxy)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 47047009
2-(2-bromo-4-methylphenoxy)-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119510639
N-(1-amino-2-methylpropan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119522000
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-methylphenoxy)propanamide
CID 119606088

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide (CID 78888648) is 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide is Cc1ccc(OC(C)C(=O)NCCCO)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide?
The InChIKey is IRMVEGDIDNFRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-4-5-12(11(14)8-9)18-10(2)13(17)15-6-3-7-16/h4-5,8,10,16H,3,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide?
2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide has a molecular weight of 316.19 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 78888648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).