2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide

C16H20N2O2 — CID 82748685

IUPAC2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(C)C2CCOC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-5-6-13(4-3-8-17)15(10-12)16(19)18(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,17H2,1-2H3
InChIKeyQLTVZKDEVOCFRS-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.17
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide

2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide (PubChem CID 82748685) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
PubChem CID82748685
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(C)C2CCOC2)c1
InChIInChI=1S/C16H20N2O2/c1-12-5-6-13(4-3-8-17)15(10-12)16(19)18(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,17H2,1-2H3
InChIKeyQLTVZKDEVOCFRS-UHFFFAOYSA-N
XLogP1.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82749573
3-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748039
3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-(cyclopropylmethyl)-5-methylbenzamide
CID 81112328
N-cyclopentyl-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111346
2-(3-aminoprop-1-ynyl)-N-cyclopentyl-5-fluoro-N-methylbenzamide
CID 60822254
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729493
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-N-methylbenzamide
CID 60821770
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82729748

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide (CID 82748685) is 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide is Cc1ccc(C#CCN)c(C(=O)N(C)C2CCOC2)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide?
The InChIKey is QLTVZKDEVOCFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-5-6-13(4-3-8-17)15(10-12)16(19)18(2)14-7-9-20-11-14/h5-6,10,14H,7-9,11,17H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide?
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide has a molecular weight of 272.35 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 82748685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).