N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine

C13H17FN2 — CID 107455452

IUPACN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)Cc1cc(CN)ccc1F
InChIInChI=1S/C13H17FN2/c1-3-7-16(4-2)10-12-8-11(9-15)5-6-13(12)14/h1,5-6,8H,4,7,9-10,15H2,2H3
InChIKeyPKTYWGSVBWAMGG-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.74
Rot. Bonds5

About N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine (PubChem CID 107455452) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine
PubChem CID107455452
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC NameN-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine
SMILESC#CCN(CC)Cc1cc(CN)ccc1F
InChIInChI=1S/C13H17FN2/c1-3-7-16(4-2)10-12-8-11(9-15)5-6-13(12)14/h1,5-6,8H,4,7,9-10,15H2,2H3
InChIKeyPKTYWGSVBWAMGG-UHFFFAOYSA-N
XLogP1.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.74
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-[[ethyl(prop-2-ynyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455460
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-[(2-methylphenyl)methyl]ethanamine
CID 43588378
4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline
CID 107796737
N-[[5-(ethylaminomethyl)-2-fluorophenyl]methyl]-N-prop-2-ynylpropan-1-amine
CID 107455464
[3-(aminomethyl)-4-fluorophenyl]methanamine
CID 62072221
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylbutan-1-amine
CID 114011928
methyl 2-[[5-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63382910
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-prop-2-enylpropan-2-amine
CID 107455517
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,4-dimethylpentan-2-amine
CID 55001670
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N,3-dimethylbutan-2-amine
CID 43569716
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112657864
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-2-ethoxy-N-methylethanamine
CID 81059786

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine?
The IUPAC name of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine (CID 107455452) is N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine?
The canonical SMILES for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine is C#CCN(CC)Cc1cc(CN)ccc1F.
What is the InChIKey of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine?
The InChIKey is PKTYWGSVBWAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-3-7-16(4-2)10-12-8-11(9-15)5-6-13(12)14/h1,5-6,8H,4,7,9-10,15H2,2H3.
What are the key properties of N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine?
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine has a molecular weight of 220.29 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 107455452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).