2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide

C16H25BrN2O2 — CID 61390210

IUPAC2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cccc1CNCC
InChIInChI=1S/C16H25BrN2O2/c1-4-6-10-19-16(20)12(3)21-15-13(11-18-5-2)8-7-9-14(15)17/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyLYMUXDFRZIIDBQ-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.24
Rot. Bonds9

About 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide

2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide (PubChem CID 61390210) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide.

Molecular Properties

Compound Name2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
PubChem CID61390210
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)Oc1c(Br)cccc1CNCC
InChIInChI=1S/C16H25BrN2O2/c1-4-6-10-19-16(20)12(3)21-15-13(11-18-5-2)8-7-9-14(15)17/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,19,20)
InChIKeyLYMUXDFRZIIDBQ-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.24
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-(2-aminoethyl)-6-bromophenoxy]-N-propylpropanamide
CID 61391964
2-[2-(ethylaminomethyl)-6-methoxyphenoxy]-N-propylpropanamide
CID 43471966
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N-pentan-2-ylpropanamide
CID 61389625
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
2-[2-bromo-6-(hydroxymethyl)phenoxy]-N-pentan-2-ylpropanamide
CID 61391751
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-[2-(ethylaminomethyl)-6-methylphenoxy]propanamide
CID 112609092
3-[2-bromo-6-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 61390121
2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
CID 54956433
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 60904970
2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-butylpropanamide
CID 43622626

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide?
The IUPAC name of 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide (CID 61390210) is 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide.
What is the SMILES notation for 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide?
The canonical SMILES for 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide is CCCCNC(=O)C(C)Oc1c(Br)cccc1CNCC.
What is the InChIKey of 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide?
The InChIKey is LYMUXDFRZIIDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-6-10-19-16(20)12(3)21-15-13(11-18-5-2)8-7-9-14(15)17/h7-9,12,18H,4-6,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide?
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide has a molecular weight of 357.29 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide is sourced from PubChem (CID 61390210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).