[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C16H20N2O2 — CID 102964038

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCN)cc2)CC1O
InChIInChI=1S/C16H20N2O2/c1-12-8-10-18(11-15(12)19)16(20)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,15,19H,8-11,17H2,1H3
InChIKeyWXJWVGSBNKSZFS-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.84
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone

[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102964038) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID102964038
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCN)cc2)CC1O
InChIInChI=1S/C16H20N2O2/c1-12-8-10-18(11-15(12)19)16(20)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,15,19H,8-11,17H2,1H3
InChIKeyWXJWVGSBNKSZFS-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
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

[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964026
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63768272
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 60822516
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 106673086
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone
CID 62954356
[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 60817460
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 102964038) is [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(C#CCN)cc2)CC1O.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is WXJWVGSBNKSZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-8-10-18(11-15(12)19)16(20)14-6-4-13(5-7-14)3-2-9-17/h4-7,12,15,19H,8-11,17H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).