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

C17H22N2O2 — CID 107407255

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(C#CCN)c2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(21)8-4-11-19(12-9-17)16(20)15-7-2-5-14(13-15)6-3-10-18/h2,5,7,13,21H,4,8-12,18H2,1H3
InChIKeyWSPIQBLXIDOGPS-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.37
Rot. Bonds1

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

[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107407255) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107407255
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cccc(C#CCN)c2)CC1
InChIInChI=1S/C17H22N2O2/c1-17(21)8-4-11-19(12-9-17)16(20)15-7-2-5-14(13-15)6-3-10-18/h2,5,7,13,21H,4,8-12,18H2,1H3
InChIKeyWSPIQBLXIDOGPS-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-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

[4-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407258
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
[4-(3-aminoprop-1-ynyl)phenyl]-(4,4-dimethylazepan-1-yl)methanone
CID 65281832
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107524952
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
(3-aminophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81095901
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107407255) is [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cccc(C#CCN)c2)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is WSPIQBLXIDOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(21)8-4-11-19(12-9-17)16(20)15-7-2-5-14(13-15)6-3-10-18/h2,5,7,13,21H,4,8-12,18H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 286.38 g/mol, XLogP of 1.37, 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)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107407255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).