3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide

C15H22BrNO3 — CID 2071413

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
SMILESCCCCNC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-4-5-8-17-15(18)7-6-11-9-13(19-2)14(20-3)10-12(11)16/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyFBKLESYFZSHJFB-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.32
Rot. Bonds8

About 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide

3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide (PubChem CID 2071413) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
PubChem CID2071413
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide
SMILESCCCCNC(=O)CCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C15H22BrNO3/c1-4-5-8-17-15(18)7-6-11-9-13(19-2)14(20-3)10-12(11)16/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKeyFBKLESYFZSHJFB-UHFFFAOYSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-4-(2-ethoxyphenoxy)butanamide
CID 24506331
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-butoxyphenyl)propanamide
CID 2071400
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
N-[4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-4-oxobutyl]thiophene-3-carboxamide
CID 32623799
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 1406350
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
CID 111149776
N-butyl-2-(2-ethynyl-4,5-dimethoxyphenyl)acetamide
CID 53343006

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide (CID 2071413) is 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide is CCCCNC(=O)CCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide?
The InChIKey is FBKLESYFZSHJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-5-8-17-15(18)7-6-11-9-13(19-2)14(20-3)10-12(11)16/h9-10H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide?
3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide has a molecular weight of 344.25 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-N-butylpropanamide is sourced from PubChem (CID 2071413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).