3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide

C13H19BrN2O2 — CID 103887345

IUPAC3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H19BrN2O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyKNFVEZOKDIIIAZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.97
Rot. Bonds5

About 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide

3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 103887345) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID103887345
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H19BrN2O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyKNFVEZOKDIIIAZ-UHFFFAOYSA-N
XLogP1.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.97
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

3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914812
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
4-bromo-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103722401
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
3-[(3,5-difluoro-4-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887363
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 82981356
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 103887345) is 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is KNFVEZOKDIIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 315.21 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 103887345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).