3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine

C15H21FN2 — CID 79705664

IUPAC3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCCN(CC)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C15H21FN2/c1-3-8-18(4-2)12-14-9-13(6-5-7-17)10-15(16)11-14/h9-11H,3-4,7-8,12,17H2,1-2H3
InChIKeyPHXJVJUGIZMOTQ-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.37
Rot. Bonds5

About 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine

3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine (PubChem CID 79705664) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
PubChem CID79705664
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine
SMILESCCCN(CC)Cc1cc(F)cc(C#CCN)c1
InChIInChI=1S/C15H21FN2/c1-3-8-18(4-2)12-14-9-13(6-5-7-17)10-15(16)11-14/h9-11H,3-4,7-8,12,17H2,1-2H3
InChIKeyPHXJVJUGIZMOTQ-UHFFFAOYSA-N
XLogP2.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 79697332
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-ethylamino]-N,N-dimethylacetamide
CID 79697057
3-[4-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969418
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484873
N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
CID 79697063
N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
CID 79706616
3-[[butyl(ethyl)amino]methyl]-5-fluoroaniline
CID 112645909
3-[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706050
3-[3-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79697629
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine (CID 79705664) is 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine is CCCN(CC)Cc1cc(F)cc(C#CCN)c1.
What is the InChIKey of 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine?
The InChIKey is PHXJVJUGIZMOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-3-8-18(4-2)12-14-9-13(6-5-7-17)10-15(16)11-14/h9-11H,3-4,7-8,12,17H2,1-2H3.
What are the key properties of 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine?
3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine has a molecular weight of 248.34 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[ethyl(propyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-amine is sourced from PubChem (CID 79705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).