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

C16H20N2O2 — CID 81476455

IUPAC[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(O)CC2)cc1C#CCN
InChIInChI=1S/C16H20N2O2/c1-12-4-5-14(11-13(12)3-2-8-17)16(20)18-9-6-15(19)7-10-18/h4-5,11,15,19H,6-10,17H2,1H3
InChIKeyXFYIFYSUTIKUQY-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.90
Rot. Bonds1

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

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 81476455) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID81476455
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCC(O)CC2)cc1C#CCN
InChIInChI=1S/C16H20N2O2/c1-12-4-5-14(11-13(12)3-2-8-17)16(20)18-9-6-15(19)7-10-18/h4-5,11,15,19H,6-10,17H2,1H3
InChIKeyXFYIFYSUTIKUQY-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

[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-morpholin-4-ylmethanone
CID 81476214
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(3-ethylpiperidin-1-yl)methanone
CID 81459935
4-[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]-1-methylpiperazin-2-one
CID 81460455
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81111831
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 81460594
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 81458683
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60821507
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 81476455) is [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone is Cc1ccc(C(=O)N2CCC(O)CC2)cc1C#CCN.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is XFYIFYSUTIKUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-4-5-14(11-13(12)3-2-8-17)16(20)18-9-6-15(19)7-10-18/h4-5,11,15,19H,6-10,17H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)-4-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 [3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 81476455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).