N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide

C14H20BrNO3 — CID 827911

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide
SMILESCCCC(=O)NCCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-4-5-14(17)16-7-6-10-8-12(18-2)13(19-3)9-11(10)15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLHSJAIZXVFYXLO-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.93
Rot. Bonds7

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide (PubChem CID 827911) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide
PubChem CID827911
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide
SMILESCCCC(=O)NCCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H20BrNO3/c1-4-5-14(17)16-7-6-10-8-12(18-2)13(19-3)9-11(10)15/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyLHSJAIZXVFYXLO-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide (CID 827911) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide is CCCC(=O)NCCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide?
The InChIKey is LHSJAIZXVFYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-5-14(17)16-7-6-10-8-12(18-2)13(19-3)9-11(10)15/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide has a molecular weight of 330.22 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 827911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).