1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone

C12H16N2O — CID 165012746

IUPAC1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(=O)c1ccc(N)c(N2CCCC2)c1
InChIInChI=1S/C12H16N2O/c1-9(15)10-4-5-11(13)12(8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyZHMFSWAUVDLZFC-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.07
Rot. Bonds2

About 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone

1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 165012746) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
PubChem CID165012746
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(=O)c1ccc(N)c(N2CCCC2)c1
InChIInChI=1S/C12H16N2O/c1-9(15)10-4-5-11(13)12(8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyZHMFSWAUVDLZFC-UHFFFAOYSA-N
XLogP2.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.07
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

4-amino-3-pyrrolidin-1-ylbenzamide
CID 63355693
4-amino-3-(azocan-1-yl)-N-methylbenzamide
CID 63356679
N-(4-amino-3-piperidin-1-ylphenyl)acetamide
CID 69310437
4-amino-3-(4-methylpiperazin-1-yl)benzamide
CID 55189987
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
4-methyl-3-pyrrolidin-1-ylbenzamide
CID 68604380
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
4-amino-3-(8-azaspiro[4.5]decan-8-yl)benzamide
CID 63356536
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
(3-amino-4-pyrrolidin-1-ylphenyl)-(3,4-dimethylphenyl)methanone
CID 39403757

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone (CID 165012746) is 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone is CC(=O)c1ccc(N)c(N2CCCC2)c1.
What is the InChIKey of 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is ZHMFSWAUVDLZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9(15)10-4-5-11(13)12(8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone?
1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 165012746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).