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

C17H23N3O — CID 62889274

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C17H23N3O/c1-19(2)13-16-9-5-11-20(16)17(21)15-8-3-6-14(12-15)7-4-10-18/h3,6,8,12,16H,5,9-11,13,18H2,1-2H3
InChIKeyZREPALURGTVSOA-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.16
Rot. Bonds3

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

[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 62889274) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID62889274
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C17H23N3O/c1-19(2)13-16-9-5-11-20(16)17(21)15-8-3-6-14(12-15)7-4-10-18/h3,6,8,12,16H,5,9-11,13,18H2,1-2H3
InChIKeyZREPALURGTVSOA-UHFFFAOYSA-N
XLogP1.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.16
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

[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886997
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
(3,5-dihydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107703913

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (CID 62889274) is [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is CN(C)CC1CCCN1C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZREPALURGTVSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-19(2)13-16-9-5-11-20(16)17(21)15-8-3-6-14(12-15)7-4-10-18/h3,6,8,12,16H,5,9-11,13,18H2,1-2H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 285.39 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62889274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).