3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide

C12H17BrN2O2 — CID 65323934

IUPAC3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C12H17BrN2O2/c1-14-12(16)5-6-15-8-9-7-10(17-2)3-4-11(9)13/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyADVPVPWPLUXPHC-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.68
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide

3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide (PubChem CID 65323934) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
PubChem CID65323934
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1cc(OC)ccc1Br
InChIInChI=1S/C12H17BrN2O2/c1-14-12(16)5-6-15-8-9-7-10(17-2)3-4-11(9)13/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyADVPVPWPLUXPHC-UHFFFAOYSA-N
XLogP1.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.68
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

3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
3-[(2-bromo-5-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115751534
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]acetamide
CID 119297083
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide (CID 65323934) is 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide is CNC(=O)CCNCc1cc(OC)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide?
The InChIKey is ADVPVPWPLUXPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-14-12(16)5-6-15-8-9-7-10(17-2)3-4-11(9)13/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide?
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide has a molecular weight of 301.18 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide is sourced from PubChem (CID 65323934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).