3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide

C14H18BrNO3 — CID 112620994

IUPAC3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide
SMILESCc1cc(Br)cc(CO)c1OCCC(=O)NC1CC1
InChIInChI=1S/C14H18BrNO3/c1-9-6-11(15)7-10(8-17)14(9)19-5-4-13(18)16-12-2-3-12/h6-7,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyNXSFJLYLRBFYPO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.30
Rot. Bonds6

About 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide

3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide (PubChem CID 112620994) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide
PubChem CID112620994
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide
SMILESCc1cc(Br)cc(CO)c1OCCC(=O)NC1CC1
InChIInChI=1S/C14H18BrNO3/c1-9-6-11(15)7-10(8-17)14(9)19-5-4-13(18)16-12-2-3-12/h6-7,12,17H,2-5,8H2,1H3,(H,16,18)
InChIKeyNXSFJLYLRBFYPO-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 107723835
2-[2-(aminomethyl)-4-bromo-6-methylphenoxy]-N-cyclopentylacetamide
CID 115960915
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
(5-bromo-3-methyl-2-propoxyphenyl)methanol
CID 112621128
3-[4-(2-aminoethyl)-2,6-dimethylphenoxy]-N-cyclopropylpropanamide
CID 62627959
3-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62627586
2-(4-bromo-2,6-dimethylphenoxy)-N-cyclododecylacetamide
CID 19175356
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
N-cyclopropyl-3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 79887944
5-bromo-2-[2-(cyclopropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 112620836
N-cyclopropyl-3-[2-ethoxy-6-(hydroxymethyl)phenoxy]propanamide
CID 62626670
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide?
The IUPAC name of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide (CID 112620994) is 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide.
What is the SMILES notation for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide?
The canonical SMILES for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide is Cc1cc(Br)cc(CO)c1OCCC(=O)NC1CC1.
What is the InChIKey of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide?
The InChIKey is NXSFJLYLRBFYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-6-11(15)7-10(8-17)14(9)19-5-4-13(18)16-12-2-3-12/h6-7,12,17H,2-5,8H2,1H3,(H,16,18).
What are the key properties of 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide?
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide has a molecular weight of 328.21 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-N-cyclopropylpropanamide is sourced from PubChem (CID 112620994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).