3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide

C15H20N2O2 — CID 81476949

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H20N2O2/c1-12-6-7-14(11-13(12)5-4-8-16)15(18)17(2)9-10-19-3/h6-7,11H,8-10,16H2,1-3H3
InChIKeyJDJRSEIVBHCTJA-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.02
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide

3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide (PubChem CID 81476949) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
PubChem CID81476949
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C15H20N2O2/c1-12-6-7-14(11-13(12)5-4-8-16)15(18)17(2)9-10-19-3/h6-7,11H,8-10,16H2,1-3H3
InChIKeyJDJRSEIVBHCTJA-UHFFFAOYSA-N
XLogP1.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.02
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

3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
CID 81475889
N-(2-methoxyethyl)-N,3,4-trimethylbenzamide
CID 130399829
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
N-(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzamide
CID 81475776
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide (CID 81476949) is 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide is COCCN(C)C(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide?
The InChIKey is JDJRSEIVBHCTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-6-7-14(11-13(12)5-4-8-16)15(18)17(2)9-10-19-3/h6-7,11H,8-10,16H2,1-3H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide has a molecular weight of 260.34 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 81476949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).