[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone

C16H20N2O — CID 81111985

IUPAC[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C16H20N2O/c1-12-5-6-14(4-3-8-17)15(10-12)16(19)18-9-7-13(2)11-18/h5-6,10,13H,7-9,11,17H2,1-2H3
InChIKeyRGYCRKWQWQCZGP-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.79
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone

[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 81111985) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
PubChem CID81111985
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2CCC(C)C2)c1
InChIInChI=1S/C16H20N2O/c1-12-5-6-14(4-3-8-17)15(10-12)16(19)18-9-7-13(2)11-18/h5-6,10,13H,7-9,11,17H2,1-2H3
InChIKeyRGYCRKWQWQCZGP-UHFFFAOYSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone (CID 81111985) is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone is Cc1ccc(C#CCN)c(C(=O)N2CCC(C)C2)c1.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is RGYCRKWQWQCZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-5-6-14(4-3-8-17)15(10-12)16(19)18-9-7-13(2)11-18/h5-6,10,13H,7-9,11,17H2,1-2H3.
What are the key properties of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone?
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 256.35 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 81111985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).