2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide

C14H20BrNO3 — CID 62856311

IUPAC2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(OC)c1OC
InChIInChI=1S/C14H20BrNO3/c1-5-11(15)14(17)16(2)9-10-7-6-8-12(18-3)13(10)19-4/h6-8,11H,5,9H2,1-4H3
InChIKeyOMCRPHLOPITSEI-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.84
Rot. Bonds6

About 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide

2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide (PubChem CID 62856311) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
PubChem CID62856311
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)Cc1cccc(OC)c1OC
InChIInChI=1S/C14H20BrNO3/c1-5-11(15)14(17)16(2)9-10-7-6-8-12(18-3)13(10)19-4/h6-8,11H,5,9H2,1-4H3
InChIKeyOMCRPHLOPITSEI-UHFFFAOYSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 79024645
5-amino-N-[(2,3-dimethoxyphenyl)methyl]-N,2-dimethylpentanamide
CID 104684287
3-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 7718898
2-hydroxyethyl N-[(2,3-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 79346244
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-(propylamino)acetamide
CID 60648390
4-amino-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 54868981
N-[(2,3-dimethoxyphenyl)methyl]-N,3,5-trimethylbenzamide
CID 7936275
N-[(2,3-dimethoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 63140447
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxy-N-methylpyridine-2-carboxamide
CID 171676146
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methylpentanamide
CID 43470726
2,2-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 19826571
(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 97203312

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide (CID 62856311) is 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide is CCC(Br)C(=O)N(C)Cc1cccc(OC)c1OC.
What is the InChIKey of 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide?
The InChIKey is OMCRPHLOPITSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-5-11(15)14(17)16(2)9-10-7-6-8-12(18-3)13(10)19-4/h6-8,11H,5,9H2,1-4H3.
What are the key properties of 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide?
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide has a molecular weight of 330.22 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 62856311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).