2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide

C15H22BrNO4 — CID 43622626

IUPAC2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-4-5-6-17-15(19)10(2)21-14-12(16)7-11(9-18)8-13(14)20-3/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyBNLWKRJQIZXEQO-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.63
Rot. Bonds8

About 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide

2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide (PubChem CID 43622626) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide.

Molecular Properties

Compound Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
PubChem CID43622626
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-4-5-6-17-15(19)10(2)21-14-12(16)7-11(9-18)8-13(14)20-3/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19)
InChIKeyBNLWKRJQIZXEQO-UHFFFAOYSA-N
XLogP2.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107738922
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60890045
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
CID 63052000
2-[4-(2-aminoethyl)-2-bromo-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 60906103
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 60904970
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
CID 61390210
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-ethylpropanamide
CID 63052140
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N,N-dimethylpropanamide
CID 43622338

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide?
The IUPAC name of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide (CID 43622626) is 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide.
What is the SMILES notation for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide?
The canonical SMILES for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide is CCCCNC(=O)C(C)Oc1c(Br)cc(CO)cc1OC.
What is the InChIKey of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide?
The InChIKey is BNLWKRJQIZXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-4-5-6-17-15(19)10(2)21-14-12(16)7-11(9-18)8-13(14)20-3/h7-8,10,18H,4-6,9H2,1-3H3,(H,17,19).
What are the key properties of 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide?
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide has a molecular weight of 360.25 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide is sourced from PubChem (CID 43622626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).