1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone

C14H20N2O — CID 104528829

IUPAC1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2(C)C)cc1N
InChIInChI=1S/C14H20N2O/c1-10(17)12-6-5-11(9-13(12)15)16-8-4-7-14(16,2)3/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeyTZMGSYFAQTWXLN-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.85
Rot. Bonds2

About 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone

1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone (PubChem CID 104528829) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
PubChem CID104528829
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCCC2(C)C)cc1N
InChIInChI=1S/C14H20N2O/c1-10(17)12-6-5-11(9-13(12)15)16-8-4-7-14(16,2)3/h5-6,9H,4,7-8,15H2,1-3H3
InChIKeyTZMGSYFAQTWXLN-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.85
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-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone (CID 104528829) is 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCCC2(C)C)cc1N.
What is the InChIKey of 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is TZMGSYFAQTWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10(17)12-6-5-11(9-13(12)15)16-8-4-7-14(16,2)3/h5-6,9H,4,7-8,15H2,1-3H3.
What are the key properties of 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone?
1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 232.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2,2-dimethylpyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 104528829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).