1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone

C15H22N2O — CID 104529165

IUPAC1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(C)C)C2)cc1N
InChIInChI=1S/C15H22N2O/c1-10(2)12-6-7-17(9-12)13-4-5-14(11(3)18)15(16)8-13/h4-5,8,10,12H,6-7,9,16H2,1-3H3
InChIKeyBABVGVFMUZUYHW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.95
Rot. Bonds3

About 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone

1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone (PubChem CID 104529165) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
PubChem CID104529165
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC(C(C)C)C2)cc1N
InChIInChI=1S/C15H22N2O/c1-10(2)12-6-7-17(9-12)13-4-5-14(11(3)18)15(16)8-13/h4-5,8,10,12H,6-7,9,16H2,1-3H3
InChIKeyBABVGVFMUZUYHW-UHFFFAOYSA-N
XLogP2.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
CID 104528170
1-[2-amino-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 113423185
1-[2-amino-4-(2-methylmorpholin-4-yl)phenyl]ethanone
CID 104528165
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
1-[2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 104528817
1-[2-amino-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanone
CID 113423171
1-[2-amino-4-(3,5-dimethylpiperazin-1-yl)phenyl]ethanone
CID 69195971
1-[2-amino-4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 104529017
2-amino-4-[3-(diethylamino)pyrrolidin-1-yl]benzoic acid
CID 104500618
1-[2-amino-4-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 104528611
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone (CID 104529165) is 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone is CC(=O)c1ccc(N2CCC(C(C)C)C2)cc1N.
What is the InChIKey of 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
The InChIKey is BABVGVFMUZUYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10(2)12-6-7-17(9-12)13-4-5-14(11(3)18)15(16)8-13/h4-5,8,10,12H,6-7,9,16H2,1-3H3.
What are the key properties of 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone?
1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone has a molecular weight of 246.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 104529165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).