[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C16H20N2O2 — CID 60821900

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCC#Cc1cccc(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C16H20N2O2/c17-8-2-4-13-3-1-5-15(11-13)16(20)18-9-6-14(12-19)7-10-18/h1,3,5,11,14,19H,6-10,12,17H2
InChIKeyCDSQBEZPBKCDLC-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.84
Rot. Bonds2

About [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 60821900) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID60821900
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNCC#Cc1cccc(C(=O)N2CCC(CO)CC2)c1
InChIInChI=1S/C16H20N2O2/c17-8-2-4-13-3-1-5-15(11-13)16(20)18-9-6-14(12-19)7-10-18/h1,3,5,11,14,19H,6-10,12,17H2
InChIKeyCDSQBEZPBKCDLC-UHFFFAOYSA-N
XLogP0.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.84
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)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[4-(hydroxymethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 43133362
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968309
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 60821900) is [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is NCC#Cc1cccc(C(=O)N2CCC(CO)CC2)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is CDSQBEZPBKCDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-8-2-4-13-3-1-5-15(11-13)16(20)18-9-6-14(12-19)7-10-18/h1,3,5,11,14,19H,6-10,12,17H2.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 272.35 g/mol, XLogP of 0.84, 2 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)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 60821900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).