2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide

C13H19BrN2O2 — CID 54956433

IUPAC2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1c(Br)cccc1CN
InChIInChI=1S/C13H19BrN2O2/c1-2-3-7-16-12(17)9-18-13-10(8-15)5-4-6-11(13)14/h4-6H,2-3,7-9,15H2,1H3,(H,16,17)
InChIKeyWDSDGFZOGSUZLA-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.20
Rot. Bonds7

About 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide

2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide (PubChem CID 54956433) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
PubChem CID54956433
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
SMILESCCCCNC(=O)COc1c(Br)cccc1CN
InChIInChI=1S/C13H19BrN2O2/c1-2-3-7-16-12(17)9-18-13-10(8-15)5-4-6-11(13)14/h4-6H,2-3,7-9,15H2,1H3,(H,16,17)
InChIKeyWDSDGFZOGSUZLA-UHFFFAOYSA-N
XLogP2.20
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.20
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-(aminomethyl)-6-bromophenoxy]-N-tert-butylacetamide
CID 61389859
2-[4-(aminomethyl)-2,6-dibromophenoxy]-N-butylacetamide
CID 107741383
2-(2-bromophenoxy)-N-butylacetamide
CID 55029150
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
2-[2-(aminomethyl)-6-bromophenoxy]-N-(4-chlorophenyl)acetamide
CID 61389716
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 61489103
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
2-[2-(aminomethyl)-6-fluorophenoxy]-N-(2-methoxyethyl)acetamide
CID 112608108
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106
2-(2-acetyl-6-amino-4-bromophenoxy)-N-butylacetamide
CID 116541403
2-[2-(aminomethyl)-5-methoxyphenoxy]-N-butylacetamide
CID 61485483
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N-butylpropanamide
CID 61390210

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide (CID 54956433) is 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide is CCCCNC(=O)COc1c(Br)cccc1CN.
What is the InChIKey of 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide?
The InChIKey is WDSDGFZOGSUZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-3-7-16-12(17)9-18-13-10(8-15)5-4-6-11(13)14/h4-6H,2-3,7-9,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide?
2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide has a molecular weight of 315.21 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide is sourced from PubChem (CID 54956433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).