[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C17H20N2O2 — CID 63768272

IUPAC[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H20N2O2/c18-9-1-2-12-3-5-13(6-4-12)17(21)19-14-7-8-15(19)11-16(20)10-14/h3-6,14-16,20H,7-11,18H2
InChIKeyKJPFSDUQJDVAPG-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.12
Rot. Bonds1

About [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 63768272) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID63768272
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESNCC#Cc1ccc(C(=O)N2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H20N2O2/c18-9-1-2-12-3-5-13(6-4-12)17(21)19-14-7-8-15(19)11-16(20)10-14/h3-6,14-16,20H,7-11,18H2
InChIKeyKJPFSDUQJDVAPG-UHFFFAOYSA-N
XLogP1.12
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 63768096
[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
(4-aminophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone;hydrochloride
CID 119706378
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 107524428
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 63763280
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(methylamino)phenyl]methanone
CID 55237037
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 60822516
4-(3-aminoprop-1-ynyl)-N-(4-hydroxycyclohexyl)benzamide
CID 60820586
[4-(3-aminoprop-1-ynyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636809
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
[4-(4-aminocyclohexyl)oxyphenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 68771626

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 63768272) is [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is NCC#Cc1ccc(C(=O)N2C3CCC2CC(O)C3)cc1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is KJPFSDUQJDVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c18-9-1-2-12-3-5-13(6-4-12)17(21)19-14-7-8-15(19)11-16(20)10-14/h3-6,14-16,20H,7-11,18H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 284.36 g/mol, XLogP of 1.12, 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-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 63768272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).