3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one

C16H24N2O — CID 104502338

IUPAC3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
SMILESCCC1CCCN1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O/c1-3-15-5-4-10-18(15)16(19)11-12(2)13-6-8-14(17)9-7-13/h6-9,12,15H,3-5,10-11,17H2,1-2H3
InChIKeyPHZIFTQXGWWUOL-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.16
Rot. Bonds4

About 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one

3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one (PubChem CID 104502338) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
PubChem CID104502338
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
SMILESCCC1CCCN1C(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H24N2O/c1-3-15-5-4-10-18(15)16(19)11-12(2)13-6-8-14(17)9-7-13/h6-9,12,15H,3-5,10-11,17H2,1-2H3
InChIKeyPHZIFTQXGWWUOL-UHFFFAOYSA-N
XLogP3.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
3-(4-aminophenyl)-1-(4-ethylpiperidin-1-yl)butan-1-one
CID 104502322
2-(4-aminophenyl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 43299054
3-(4-aminophenyl)-1-(4-methylazepan-1-yl)butan-1-one
CID 104502625
(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
CID 70212986
(2S,3S)-2-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122115975
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
3-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 104502582
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
3-(4-aminophenyl)-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 104502206

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one (CID 104502338) is 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one is CCC1CCCN1C(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one?
The InChIKey is PHZIFTQXGWWUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-15-5-4-10-18(15)16(19)11-12(2)13-6-8-14(17)9-7-13/h6-9,12,15H,3-5,10-11,17H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one?
3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one has a molecular weight of 260.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 104502338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).