[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C13H19N3O2 — CID 55131345

IUPAC[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCC(O)C2)cc1N
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(7-11(12)14)13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,5-6,8,14H2,1-2H3
InChIKeyXQKXLZJSPQFIEA-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.54
Rot. Bonds2

About [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 55131345) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID55131345
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)c1ccc(C(=O)N2CCC(O)C2)cc1N
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(7-11(12)14)13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,5-6,8,14H2,1-2H3
InChIKeyXQKXLZJSPQFIEA-UHFFFAOYSA-N
XLogP0.54
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(dimethylamino)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 61092413
[3-amino-4-(dimethylamino)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61222522
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677517
1-[3-amino-4-(dimethylamino)benzoyl]piperidine-4-carboxamide
CID 61089682
[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916446
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
[3-amino-4-(dimethylamino)phenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957657
[3-amino-4-(dimethylamino)phenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107210938
(4-amino-3-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107209802
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188
[3-amino-4-(dimethylamino)phenyl]-piperazin-1-ylmethanone
CID 110488299
[3-amino-4-(dimethylamino)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 61094890

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 55131345) is [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CN(C)c1ccc(C(=O)N2CCC(O)C2)cc1N.
What is the InChIKey of [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is XQKXLZJSPQFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(7-11(12)14)13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,5-6,8,14H2,1-2H3.
What are the key properties of [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 55131345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).