1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone

C13H19NO3 — CID 23983771

IUPAC1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)c(OC)cc1CC(C)N
InChIInChI=1S/C13H19NO3/c1-8(14)5-10-6-13(17-4)11(9(2)15)7-12(10)16-3/h6-8H,5,14H2,1-4H3
InChIKeyNWWLLPGDGZOZAT-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.80
Rot. Bonds5

About 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone

1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone (PubChem CID 23983771) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone
PubChem CID23983771
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)c(OC)cc1CC(C)N
InChIInChI=1S/C13H19NO3/c1-8(14)5-10-6-13(17-4)11(9(2)15)7-12(10)16-3/h6-8H,5,14H2,1-4H3
InChIKeyNWWLLPGDGZOZAT-UHFFFAOYSA-N
XLogP1.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone?
The IUPAC name of 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone (CID 23983771) is 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone?
The canonical SMILES for 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone is COc1cc(C(C)=O)c(OC)cc1CC(C)N.
What is the InChIKey of 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone?
The InChIKey is NWWLLPGDGZOZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8(14)5-10-6-13(17-4)11(9(2)15)7-12(10)16-3/h6-8H,5,14H2,1-4H3.
What are the key properties of 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone?
1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone has a molecular weight of 237.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminopropyl)-2,5-dimethoxyphenyl]ethanone is sourced from PubChem (CID 23983771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).