2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide

C13H17Br2NO3 — CID 107738922

IUPAC2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C13H17Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h5-6,8,17H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyVOUAKVPRBOXQQC-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.00
Rot. Bonds6

About 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide (PubChem CID 107738922) has the molecular formula C13H17Br2NO3 and a molecular weight of 395.09 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
PubChem CID107738922
Molecular FormulaC13H17Br2NO3
Molecular Weight395.09 g/mol
Exact Mass392.96
IUPAC Name2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
SMILESCCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C13H17Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h5-6,8,17H,3-4,7H2,1-2H3,(H,16,18)
InChIKeyVOUAKVPRBOXQQC-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 107738460
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]-N-(2-methoxyethyl)propanamide
CID 107739572
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-propylpropanamide
CID 61391964
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-[2-(hydroxymethyl)-6-methylphenoxy]-N-propylpropanamide
CID 112612370
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-propylpropanamide
CID 43276703
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-pentan-3-ylpropanamide
CID 107741417
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-pentan-2-ylacetamide
CID 107738905
2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 107741750

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide?
The IUPAC name of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide (CID 107738922) is 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide.
What is the SMILES notation for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide?
The canonical SMILES for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide is CCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide?
The InChIKey is VOUAKVPRBOXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3/c1-3-4-16-13(18)8(2)19-12-10(14)5-9(7-17)6-11(12)15/h5-6,8,17H,3-4,7H2,1-2H3,(H,16,18).
What are the key properties of 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide?
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide has a molecular weight of 395.09 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide is sourced from PubChem (CID 107738922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).