2-bromo-N-(3,4-diethoxyphenyl)butanamide

C14H20BrNO3 — CID 62854269

IUPAC2-bromo-N-(3,4-diethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)C(Br)CC)cc1OCC
InChIInChI=1S/C14H20BrNO3/c1-4-11(15)14(17)16-10-7-8-12(18-5-2)13(9-10)19-6-3/h7-9,11H,4-6H2,1-3H3,(H,16,17)
InChIKeyVACGGVZXPCGJNM-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.60
Rot. Bonds7

About 2-bromo-N-(3,4-diethoxyphenyl)butanamide

2-bromo-N-(3,4-diethoxyphenyl)butanamide (PubChem CID 62854269) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-bromo-N-(3,4-diethoxyphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-diethoxyphenyl)butanamide
PubChem CID62854269
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-bromo-N-(3,4-diethoxyphenyl)butanamide
SMILESCCOc1ccc(NC(=O)C(Br)CC)cc1OCC
InChIInChI=1S/C14H20BrNO3/c1-4-11(15)14(17)16-10-7-8-12(18-5-2)13(9-10)19-6-3/h7-9,11H,4-6H2,1-3H3,(H,16,17)
InChIKeyVACGGVZXPCGJNM-UHFFFAOYSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3,4-diethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853227
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
CID 62854145
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950
N'-tert-butyl-N-(3,4-diethoxyphenyl)oxamide
CID 108506834
2-bromo-N-(4-ethoxy-3-fluorophenyl)propanamide
CID 107905692
1,3-dibromopropan-2-yl N-(3,4-diethoxyphenyl)carbamate
CID 13421201
2-chloro-N-(4-ethoxy-3-methoxyphenyl)propanamide
CID 43346919
5-amino-N-(3,4-diethoxyphenyl)-2-methylpentanamide
CID 104683468
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
2-amino-N-(3-ethoxy-4-methoxyphenyl)propanamide;hydrochloride
CID 119286172
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-diethoxyphenyl)butanamide?
The IUPAC name of 2-bromo-N-(3,4-diethoxyphenyl)butanamide (CID 62854269) is 2-bromo-N-(3,4-diethoxyphenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3,4-diethoxyphenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3,4-diethoxyphenyl)butanamide is CCOc1ccc(NC(=O)C(Br)CC)cc1OCC.
What is the InChIKey of 2-bromo-N-(3,4-diethoxyphenyl)butanamide?
The InChIKey is VACGGVZXPCGJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-11(15)14(17)16-10-7-8-12(18-5-2)13(9-10)19-6-3/h7-9,11H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-(3,4-diethoxyphenyl)butanamide?
2-bromo-N-(3,4-diethoxyphenyl)butanamide has a molecular weight of 330.22 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-diethoxyphenyl)butanamide is sourced from PubChem (CID 62854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).