3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile

C14H16FN3 — CID 54968865

IUPAC3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H16FN3/c1-18(9-3-8-17)11-12-5-6-14(15)13(10-12)4-2-7-16/h5-6,10H,3,7,9,11,16H2,1H3
InChIKeyYRVZKDYZDRUTSA-UHFFFAOYSA-N
MW245.30 g/mol
LogP1.48
Rot. Bonds4

About 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile

3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile (PubChem CID 54968865) has the molecular formula C14H16FN3 and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
PubChem CID54968865
Molecular FormulaC14H16FN3
Molecular Weight245.30 g/mol
Exact Mass245.13
IUPAC Name3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile
SMILESCN(CCC#N)Cc1ccc(F)c(C#CCN)c1
InChIInChI=1S/C14H16FN3/c1-18(9-3-8-17)11-12-5-6-14(15)13(10-12)4-2-7-16/h5-6,10H,3,7,9,11,16H2,1H3
InChIKeyYRVZKDYZDRUTSA-UHFFFAOYSA-N
XLogP1.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 51.48
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-[2-fluoro-5-[[methyl(propyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54969274
5-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]pentan-1-ol
CID 107203671
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methyloxolan-3-amine
CID 82747867
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
3-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-ethylamino]propanenitrile
CID 54988651
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
3-[2-fluoro-5-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63211061
2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]benzonitrile
CID 103758430
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile?
The IUPAC name of 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile (CID 54968865) is 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile?
The canonical SMILES for 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile is CN(CCC#N)Cc1ccc(F)c(C#CCN)c1.
What is the InChIKey of 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile?
The InChIKey is YRVZKDYZDRUTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3/c1-18(9-3-8-17)11-12-5-6-14(15)13(10-12)4-2-7-16/h5-6,10H,3,7,9,11,16H2,1H3.
What are the key properties of 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile?
3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile has a molecular weight of 245.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl-methylamino]propanenitrile is sourced from PubChem (CID 54968865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).