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

C15H18N2O2 — CID 81111848

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CCOC2)c1
InChIInChI=1S/C15H18N2O2/c1-11-4-5-12(3-2-7-16)14(9-11)15(18)17-13-6-8-19-10-13/h4-5,9,13H,6-8,10,16H2,1H3,(H,17,18)
InChIKeyVIYHIDGRCVIDNR-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.82
Rot. Bonds2

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

2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide (PubChem CID 81111848) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
PubChem CID81111848
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CCOC2)c1
InChIInChI=1S/C15H18N2O2/c1-11-4-5-12(3-2-7-16)14(9-11)15(18)17-13-6-8-19-10-13/h4-5,9,13H,6-8,10,16H2,1H3,(H,17,18)
InChIKeyVIYHIDGRCVIDNR-UHFFFAOYSA-N
XLogP0.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.82
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

2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(oxan-3-yl)benzamide
CID 81112699
2-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
CID 114550753
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 81111991
4-(3-aminoprop-1-ynyl)-3-chloro-N-(oxolan-3-yl)benzamide
CID 81308398
2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
CID 81112326
2-hydroxy-5-methyl-N-(oxolan-3-yl)benzamide
CID 80712573
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748685
2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 81111849
5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
CID 65310974
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(ethylamino)-4-methyl-N-(oxolan-3-yl)benzamide
CID 80714846
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide (CID 81111848) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide is Cc1ccc(C#CCN)c(C(=O)NC2CCOC2)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide?
The InChIKey is VIYHIDGRCVIDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-4-5-12(3-2-7-16)14(9-11)15(18)17-13-6-8-19-10-13/h4-5,9,13H,6-8,10,16H2,1H3,(H,17,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide has a molecular weight of 258.32 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 81111848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).