2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide

C14H17FN2O3 — CID 61234146

IUPAC2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)N(CCO)CCO
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-11(2-1-5-16)13(10-12)14(20)17(6-8-18)7-9-19/h3-4,10,18-19H,5-9,16H2
InChIKeyGNRQSJIHJKMUMU-UHFFFAOYSA-N
MW280.30 g/mol
LogP-0.44
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide (PubChem CID 61234146) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
PubChem CID61234146
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
SMILESNCC#Cc1ccc(F)cc1C(=O)N(CCO)CCO
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-11(2-1-5-16)13(10-12)14(20)17(6-8-18)7-9-19/h3-4,10,18-19H,5-9,16H2
InChIKeyGNRQSJIHJKMUMU-UHFFFAOYSA-N
XLogP-0.44
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxyethyl)-N-propylbenzamide
CID 61425947
5-fluoro-N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 61425692
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-aminoprop-1-ynyl)-N-cyclopentyl-5-fluoro-N-methylbenzamide
CID 60822254
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82937414
2-bromo-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 60955626
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
[2-(3-aminoprop-1-ynyl)-5-fluorophenyl]-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181103
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-[[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,N-bis(2-hydroxyethyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide (CID 61234146) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide is NCC#Cc1ccc(F)cc1C(=O)N(CCO)CCO.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide?
The InChIKey is GNRQSJIHJKMUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-4-3-11(2-1-5-16)13(10-12)14(20)17(6-8-18)7-9-19/h3-4,10,18-19H,5-9,16H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide?
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide has a molecular weight of 280.30 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide is sourced from PubChem (CID 61234146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).