N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide

C15H22Br2N2O2 — CID 107742106

IUPACN-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
SMILESCCCCNC(=O)COc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-3-5-6-19-14(20)10-21-15-12(16)7-11(8-13(15)17)9-18-4-2/h7-8,18H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyXOOXHIURQNPVRY-UHFFFAOYSA-N
MW422.16 g/mol
LogP3.62
Rot. Bonds9

About N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide

N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide (PubChem CID 107742106) has the molecular formula C15H22Br2N2O2 and a molecular weight of 422.16 g/mol. Its IUPAC name is N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
PubChem CID107742106
Molecular FormulaC15H22Br2N2O2
Molecular Weight422.16 g/mol
Exact Mass420.00
IUPAC NameN-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
SMILESCCCCNC(=O)COc1c(Br)cc(CNCC)cc1Br
InChIInChI=1S/C15H22Br2N2O2/c1-3-5-6-19-14(20)10-21-15-12(16)7-11(8-13(15)17)9-18-4-2/h7-8,18H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyXOOXHIURQNPVRY-UHFFFAOYSA-N
XLogP3.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.16
LogP ≤ 53.62
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-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
CID 107741383
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497
N-carbamoyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742179
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]-N-ethylacetamide
CID 43622324
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 43622360
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 107744887
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239
2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
CID 54956433

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide?
The IUPAC name of N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide (CID 107742106) is N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide.
What is the SMILES notation for N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide?
The canonical SMILES for N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide is CCCCNC(=O)COc1c(Br)cc(CNCC)cc1Br.
What is the InChIKey of N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide?
The InChIKey is XOOXHIURQNPVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O2/c1-3-5-6-19-14(20)10-21-15-12(16)7-11(8-13(15)17)9-18-4-2/h7-8,18H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide?
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide has a molecular weight of 422.16 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide is sourced from PubChem (CID 107742106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).