4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide

C14H21BrN2O3 — CID 63891811

IUPAC4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1cc(Br)c(OCCCC(=O)NC)c(OC)c1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-10-7-11(15)14(12(8-10)19-3)20-6-4-5-13(18)17-2/h7-8,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyCANJXKFDWMVEEZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.08
Rot. Bonds8

About 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide

4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide (PubChem CID 63891811) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
PubChem CID63891811
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
SMILESCNCc1cc(Br)c(OCCCC(=O)NC)c(OC)c1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-10-7-11(15)14(12(8-10)19-3)20-6-4-5-13(18)17-2/h7-8,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyCANJXKFDWMVEEZ-UHFFFAOYSA-N
XLogP2.08
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
3-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62326748
3-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324369
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60887536
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide (CID 63891811) is 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide is CNCc1cc(Br)c(OCCCC(=O)NC)c(OC)c1.
What is the InChIKey of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
The InChIKey is CANJXKFDWMVEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-16-9-10-7-11(15)14(12(8-10)19-3)20-6-4-5-13(18)17-2/h7-8,16H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide?
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide has a molecular weight of 345.24 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide is sourced from PubChem (CID 63891811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).