3-[1-(3-fluorophenyl)propylamino]propanenitrile

C12H15FN2 — CID 114871129

IUPAC3-[1-(3-fluorophenyl)propylamino]propanenitrile
SMILESCCC(NCCC#N)c1cccc(F)c1
InChIInChI=1S/C12H15FN2/c1-2-12(15-8-4-7-14)10-5-3-6-11(13)9-10/h3,5-6,9,12,15H,2,4,8H2,1H3
InChIKeyPMVYTDXRKPKCCL-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.78
Rot. Bonds5

About 3-[1-(3-fluorophenyl)propylamino]propanenitrile

3-[1-(3-fluorophenyl)propylamino]propanenitrile (PubChem CID 114871129) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)propylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)propylamino]propanenitrile
PubChem CID114871129
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[1-(3-fluorophenyl)propylamino]propanenitrile
SMILESCCC(NCCC#N)c1cccc(F)c1
InChIInChI=1S/C12H15FN2/c1-2-12(15-8-4-7-14)10-5-3-6-11(13)9-10/h3,5-6,9,12,15H,2,4,8H2,1H3
InChIKeyPMVYTDXRKPKCCL-UHFFFAOYSA-N
XLogP2.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-fluorophenyl)propyl]but-2-yn-1-amine
CID 114871834
1-(3-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114870966
3,3-bis(3-fluorophenyl)-N-(1-phenylpropyl)propan-1-amine
CID 20642678
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
CID 43207726
N-(2-cyclobutylethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871847
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
N-[2-(azepan-1-yl)ethyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871459
1-[[1-(3-fluorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 114871638
N-[(2-ethylphenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871625
3-[1-(3-fluorophenyl)propylamino]-2-methylpropan-1-ol
CID 114871634
N-[1-(3-fluorophenyl)propyl]-3-methylbut-2-en-1-amine
CID 103522681

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)propylamino]propanenitrile?
The IUPAC name of 3-[1-(3-fluorophenyl)propylamino]propanenitrile (CID 114871129) is 3-[1-(3-fluorophenyl)propylamino]propanenitrile.
What is the SMILES notation for 3-[1-(3-fluorophenyl)propylamino]propanenitrile?
The canonical SMILES for 3-[1-(3-fluorophenyl)propylamino]propanenitrile is CCC(NCCC#N)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)propylamino]propanenitrile?
The InChIKey is PMVYTDXRKPKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-2-12(15-8-4-7-14)10-5-3-6-11(13)9-10/h3,5-6,9,12,15H,2,4,8H2,1H3.
What are the key properties of 3-[1-(3-fluorophenyl)propylamino]propanenitrile?
3-[1-(3-fluorophenyl)propylamino]propanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)propylamino]propanenitrile is sourced from PubChem (CID 114871129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).