2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide

C15H22BrNO2 — CID 54876015

IUPAC2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCCOc1ccccc1CN(C)C(=O)C(Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-5-19-13-9-7-6-8-12(13)10-17(4)15(18)14(16)11(2)3/h6-9,11,14H,5,10H2,1-4H3
InChIKeyMNIUNAADFXTEJE-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.46
Rot. Bonds6

About 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide

2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 54876015) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
PubChem CID54876015
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCCOc1ccccc1CN(C)C(=O)C(Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-5-19-13-9-7-6-8-12(13)10-17(4)15(18)14(16)11(2)3/h6-9,11,14H,5,10H2,1-4H3
InChIKeyMNIUNAADFXTEJE-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54873662
2-amino-N-[(2-ethoxyphenyl)methyl]-N-methylbutanediamide
CID 60962465
2-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 63678589
2-amino-N-[(2-ethoxyphenyl)methyl]-4-methoxy-N-methylbutanamide
CID 62474844
2-amino-N-[(2-ethoxyphenyl)methyl]-5-methoxy-N-methylpentanamide
CID 81071354
(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759
N-[(2-ethoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 54873676
N-[(2-ethoxyphenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79200511
2-(4-bromophenoxy)-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 55861535
2-[(2-ethoxyphenyl)methyl-methylamino]propan-1-ol
CID 115877304
2-amino-N-[(2-ethoxyphenyl)methyl]-N-methyl-2-phenylpropanamide;hydrochloride
CID 120589610
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]-2-methylpropanoate
CID 60966567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide (CID 54876015) is 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide is CCOc1ccccc1CN(C)C(=O)C(Br)C(C)C.
What is the InChIKey of 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is MNIUNAADFXTEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-19-13-9-7-6-8-12(13)10-17(4)15(18)14(16)11(2)3/h6-9,11,14H,5,10H2,1-4H3.
What are the key properties of 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide?
2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 328.25 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-ethoxyphenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 54876015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).