3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide

C13H18BrNO2 — CID 83133367

IUPAC3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
SMILESCc1cc(OCCC(=O)NC(C)C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(2)15-13(16)6-7-17-11-4-5-12(14)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyVOXNWDNBKRFEOL-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.05
Rot. Bonds5

About 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide

3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide (PubChem CID 83133367) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
PubChem CID83133367
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
SMILESCc1cc(OCCC(=O)NC(C)C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-9(2)15-13(16)6-7-17-11-4-5-12(14)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyVOXNWDNBKRFEOL-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
3-(3,4-dimethylphenoxy)-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 94821099
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
3-(3-iodophenoxy)-N-propan-2-ylpropanamide
CID 55210430
N-[2-(4-bromo-3-methylphenoxy)ethyl]acetamide
CID 163375220
3-[4-(aminomethyl)-3-chlorophenoxy]-N-propan-2-ylpropanamide
CID 102723750
3-(4-butan-2-ylphenoxy)-N-propan-2-ylpropanamide
CID 107669047
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
3-[3-(aminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 62625154
3-[3-[(1R)-1-aminoethyl]phenoxy]-N-propan-2-ylpropanamide
CID 55190813
2-methylpropyl N-[2-(4-bromo-3-methylphenoxy)ethyl]carbamate
CID 91579496
N-[2-(4-bromo-3-methylphenoxy)ethyl]pentan-2-amine
CID 83140018

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide (CID 83133367) is 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide is Cc1cc(OCCC(=O)NC(C)C)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide?
The InChIKey is VOXNWDNBKRFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(2)15-13(16)6-7-17-11-4-5-12(14)10(3)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide?
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide has a molecular weight of 300.20 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide is sourced from PubChem (CID 83133367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).