5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide

C16H20N2O2 — CID 65310974

IUPAC5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NC1CCOCC1
InChIInChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)11-15(12)16(19)18-14-6-9-20-10-7-14/h4-5,11,14H,6-10,17H2,1H3,(H,18,19)
InChIKeyZILAEKSWRJALSC-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.21
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide

5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide (PubChem CID 65310974) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
PubChem CID65310974
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NC1CCOCC1
InChIInChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)11-15(12)16(19)18-14-6-9-20-10-7-14/h4-5,11,14H,6-10,17H2,1H3,(H,18,19)
InChIKeyZILAEKSWRJALSC-UHFFFAOYSA-N
XLogP1.21
TPSA64.35 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 ≤ 51.21
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

5-(3-aminoprop-1-ynyl)-N-cyclohexyl-2-methylbenzamide
CID 65310682
5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
CID 65310832
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60820882
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1-methylcyclopentyl)benzamide
CID 65310344
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
5-(3-aminoprop-1-ynyl)-2-methyl-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 65311305
5-(3-aminoprop-1-ynyl)-N-(3-fluorophenyl)-2-methylbenzamide
CID 65310829
2,4-dimethyl-N-(oxan-4-yl)benzamide
CID 70845723
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-methyl-N-propylbenzamide
CID 65310176

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide (CID 65310974) is 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide is Cc1ccc(C#CCN)cc1C(=O)NC1CCOCC1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide?
The InChIKey is ZILAEKSWRJALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-4-5-13(3-2-8-17)11-15(12)16(19)18-14-6-9-20-10-7-14/h4-5,11,14H,6-10,17H2,1H3,(H,18,19).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide?
5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide has a molecular weight of 272.35 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 65310974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).