1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone

C13H18N2O2 — CID 82279491

IUPAC1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1c(N)cccc1C1CCCN1C(C)=O
InChIInChI=1S/C13H18N2O2/c1-9(16)15-8-4-7-12(15)10-5-3-6-11(14)13(10)17-2/h3,5-6,12H,4,7-8,14H2,1-2H3
InChIKeyAYHOCJCYKKMZKX-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.96
Rot. Bonds2

About 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone

1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 82279491) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID82279491
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1c(N)cccc1C1CCCN1C(C)=O
InChIInChI=1S/C13H18N2O2/c1-9(16)15-8-4-7-12(15)10-5-3-6-11(14)13(10)17-2/h3,5-6,12H,4,7-8,14H2,1-2H3
InChIKeyAYHOCJCYKKMZKX-UHFFFAOYSA-N
XLogP1.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 82279491) is 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1c(N)cccc1C1CCCN1C(C)=O.
What is the InChIKey of 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is AYHOCJCYKKMZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(16)15-8-4-7-12(15)10-5-3-6-11(14)13(10)17-2/h3,5-6,12H,4,7-8,14H2,1-2H3.
What are the key properties of 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone?
1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-2-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 82279491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).