[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C13H19N3O2 — CID 62916446

IUPAC[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)c1ccc(N)cc1C(=O)N1CCC(O)C1
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(14)7-11(12)13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,5-6,8,14H2,1-2H3
InChIKeyJTRDIIMEBMUBFU-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.54
Rot. Bonds2

About [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62916446) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62916446
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCN(C)c1ccc(N)cc1C(=O)N1CCC(O)C1
InChIInChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(14)7-11(12)13(18)16-6-5-10(17)8-16/h3-4,7,10,17H,5-6,8,14H2,1-2H3
InChIKeyJTRDIIMEBMUBFU-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-amino-2-(dimethylamino)phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165923
(5-amino-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917475
[5-amino-2-(dimethylamino)phenyl]-piperidin-1-ylmethanone
CID 61091481
[3-amino-4-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55131345
(4-amino-2-chlorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916789
[5-amino-2-(dimethylamino)phenyl]-morpholin-4-ylmethanone
CID 16639867
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
[3-amino-4-(dimethylamino)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 61092413
[5-amino-2-(diethylamino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 91683055
[4-(dimethylamino)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261919
[5-amino-2-[di(propan-2-yl)amino]phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 91683039

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 62916446) is [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CN(C)c1ccc(N)cc1C(=O)N1CCC(O)C1.
What is the InChIKey of [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is JTRDIIMEBMUBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15(2)12-4-3-9(14)7-11(12)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 [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[5-amino-2-(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 [5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62916446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).