2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide

C13H18Br2N2O2 — CID 107741383

IUPAC2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C13H18Br2N2O2/c1-2-3-4-17-12(18)8-19-13-10(14)5-9(7-16)6-11(13)15/h5-6H,2-4,7-8,16H2,1H3,(H,17,18)
InChIKeyQBPPLRCUOXPICK-UHFFFAOYSA-N
MW394.11 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide

2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide (PubChem CID 107741383) has the molecular formula C13H18Br2N2O2 and a molecular weight of 394.11 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
PubChem CID107741383
Molecular FormulaC13H18Br2N2O2
Molecular Weight394.11 g/mol
Exact Mass391.97
IUPAC Name2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C13H18Br2N2O2/c1-2-3-4-17-12(18)8-19-13-10(14)5-9(7-16)6-11(13)15/h5-6H,2-4,7-8,16H2,1H3,(H,17,18)
InChIKeyQBPPLRCUOXPICK-UHFFFAOYSA-N
XLogP2.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.11
LogP ≤ 52.97
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

N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106
2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
CID 54956433
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N-butylpropanamide
CID 43622242
2-(2-amino-6-bromo-4-chlorophenoxy)-N-propylacetamide
CID 43379167
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-phenylacetamide
CID 107741251
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
CID 3901238
2-(4-bromo-3-fluorophenoxy)-N-butylacetamide
CID 63998462
N-butyl-2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]acetamide
CID 79882497
2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 61486427

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide?
The IUPAC name of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide (CID 107741383) is 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide is CCCCNC(=O)COc1c(Br)cc(CN)cc1Br.
What is the InChIKey of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide?
The InChIKey is QBPPLRCUOXPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O2/c1-2-3-4-17-12(18)8-19-13-10(14)5-9(7-16)6-11(13)15/h5-6H,2-4,7-8,16H2,1H3,(H,17,18).
What are the key properties of 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide?
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide has a molecular weight of 394.11 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide is sourced from PubChem (CID 107741383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).