2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide

C13H19BrN2O2 — CID 82986439

IUPAC2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)Cc1cccc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-3-15-12(17)9-16(4-2)8-10-6-5-7-11(14)13(10)18/h5-7,18H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyJMUVJOISQYCRMW-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.11
Rot. Bonds6

About 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide

2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide (PubChem CID 82986439) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
PubChem CID82986439
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)Cc1cccc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-3-15-12(17)9-16(4-2)8-10-6-5-7-11(14)13(10)18/h5-7,18H,3-4,8-9H2,1-2H3,(H,15,17)
InChIKeyJMUVJOISQYCRMW-UHFFFAOYSA-N
XLogP2.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]acetamide
CID 103104513
2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide
CID 82986387
2-[(4-bromophenyl)methyl-ethylamino]-N-ethylacetamide
CID 54939808
2-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 82986726
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
2-[(4-bromo-2-chlorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 48935568
2-bromo-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982350
2-[(3-bromo-2,6-difluorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 106268754
2-[(2,5-dimethoxyphenyl)methyl-ethylamino]-N-ethylacetamide
CID 8683962
N-ethyl-2-[(3-fluoro-2-hydroxyphenyl)methyl-methylamino]acetamide
CID 112616212
2-[(2-aminoquinolin-3-yl)methyl-ethylamino]-N-ethylacetamide
CID 62208289
N-ethyl-2-[ethyl-[(2-hydroxy-4-methoxyphenyl)methyl]amino]acetamide
CID 82986658

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide (CID 82986439) is 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)Cc1cccc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide?
The InChIKey is JMUVJOISQYCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-15-12(17)9-16(4-2)8-10-6-5-7-11(14)13(10)18/h5-7,18H,3-4,8-9H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide?
2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide has a molecular weight of 315.21 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 82986439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).