[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone

C16H20N2O2 — CID 81111831

IUPAC[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)18-9-6-14(19)7-10-18/h4-5,11,14,19H,6-10,17H2,1H3
InChIKeyAIDRXLUDSSJTNX-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.90
Rot. Bonds1

About [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone

[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 81111831) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID81111831
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1ccc(C#CCN)c(C(=O)N2CCC(O)CC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)18-9-6-14(19)7-10-18/h4-5,11,14,19H,6-10,17H2,1H3
InChIKeyAIDRXLUDSSJTNX-UHFFFAOYSA-N
XLogP0.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959905
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60817544
[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820899
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-(cyclopropylmethyl)-5-methylbenzamide
CID 81112328
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181103
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 81111831) is [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone is Cc1ccc(C#CCN)c(C(=O)N2CCC(O)CC2)c1.
What is the InChIKey of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is AIDRXLUDSSJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)15(11-12)16(20)18-9-6-14(19)7-10-18/h4-5,11,14,19H,6-10,17H2,1H3.
What are the key properties of [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 81111831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).