2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

C14H17FN2O2 — CID 61428101

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cc(F)ccc1C#CCN
InChIInChI=1S/C14H17FN2O2/c1-17(8-9-19-2)14(18)13-10-12(15)6-5-11(13)4-3-7-16/h5-6,10H,7-9,16H2,1-2H3
InChIKeyLLRHNINXFCHINN-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.85
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (PubChem CID 61428101) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
PubChem CID61428101
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1cc(F)ccc1C#CCN
InChIInChI=1S/C14H17FN2O2/c1-17(8-9-19-2)14(18)13-10-12(15)6-5-11(13)4-3-7-16/h5-6,10H,7-9,16H2,1-2H3
InChIKeyLLRHNINXFCHINN-UHFFFAOYSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.85
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-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82937414
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428502
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
N-ethyl-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzamide
CID 61447353
N-[2-(dimethylamino)ethyl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 63699841
2-(3-aminoprop-1-ynyl)-N-cyclopentyl-5-fluoro-N-methylbenzamide
CID 60822254
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
CID 83203785

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide (CID 61428101) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is COCCN(C)C(=O)c1cc(F)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
The InChIKey is LLRHNINXFCHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-17(8-9-19-2)14(18)13-10-12(15)6-5-11(13)4-3-7-16/h5-6,10H,7-9,16H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide has a molecular weight of 264.30 g/mol, XLogP of 0.85, 4 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)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide is sourced from PubChem (CID 61428101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).