[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H22N2O2 — CID 62889270

IUPAC[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1ccccc1C#CCO
InChIInChI=1S/C17H22N2O2/c1-18(2)13-15-9-5-11-19(15)17(21)16-10-4-3-7-14(16)8-6-12-20/h3-4,7,10,15,20H,5,9,11-13H2,1-2H3
InChIKeyUSLXHMMWOIZTMF-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.20
Rot. Bonds3

About [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 62889270) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID62889270
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1ccccc1C#CCO
InChIInChI=1S/C17H22N2O2/c1-18(2)13-15-9-5-11-19(15)17(21)16-10-4-3-7-14(16)8-6-12-20/h3-4,7,10,15,20H,5,9,11-13H2,1-2H3
InChIKeyUSLXHMMWOIZTMF-UHFFFAOYSA-N
XLogP1.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522288
(3-amino-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 105069899
(2-chlorofuran-3-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 106686764
(2-ethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521415
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 115561106
(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886056
(2-ethylpyrrolidin-1-yl)-(2-methylphenyl)methanone
CID 110604637
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 62889270) is [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is CN(C)CC1CCCN1C(=O)c1ccccc1C#CCO.
What is the InChIKey of [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is USLXHMMWOIZTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-18(2)13-15-9-5-11-19(15)17(21)16-10-4-3-7-14(16)8-6-12-20/h3-4,7,10,15,20H,5,9,11-13H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 286.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 62889270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).