2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide

C13H19BrN2O2 — CID 82986387

IUPAC2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-3-7-16(9-12(17)15-2)8-10-5-4-6-11(14)13(10)18/h4-6,18H,3,7-9H2,1-2H3,(H,15,17)
InChIKeyFFDALHATNJMSMF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.11
Rot. Bonds6

About 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide

2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide (PubChem CID 82986387) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide
PubChem CID82986387
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide
SMILESCCCN(CC(=O)NC)Cc1cccc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-3-7-16(9-12(17)15-2)8-10-5-4-6-11(14)13(10)18/h4-6,18H,3,7-9H2,1-2H3,(H,15,17)
InChIKeyFFDALHATNJMSMF-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]-N-ethylacetamide
CID 82986439
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
2-[[2-(2-bromophenyl)-2-oxoethyl]-propylamino]-N-methylacetamide
CID 62035769
2-[(3-bromo-2-hydroxyphenyl)methyl-ethylamino]acetamide
CID 103104513
N-methyl-2-[[2-(methylamino)-3-pyridinyl]methyl-propylamino]acetamide
CID 62465375
2-[(4-hydroxy-3,5-dimethylphenyl)methyl-propylamino]-N-methylacetamide
CID 82986749
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
2-[(3-bromo-2-hydroxyphenyl)methyl-(2-methylpropyl)amino]acetamide
CID 82978692
2-[(2-hydroxy-3-methylphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 112553556
2-bromo-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982350
2-[(4-cyano-2-methylphenyl)methyl-propylamino]-N-methylacetamide
CID 114481086
3-[(2-aminophenyl)methyl-propylamino]-N-methylpropanamide
CID 62324815

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide?
The IUPAC name of 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide (CID 82986387) is 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide?
The canonical SMILES for 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide is CCCN(CC(=O)NC)Cc1cccc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide?
The InChIKey is FFDALHATNJMSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-7-16(9-12(17)15-2)8-10-5-4-6-11(14)13(10)18/h4-6,18H,3,7-9H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide?
2-[(3-bromo-2-hydroxyphenyl)methyl-propylamino]-N-methylacetamide 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-propylamino]-N-methylacetamide is sourced from PubChem (CID 82986387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).