3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile

C13H16FN3 — CID 107347349

IUPAC3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile
SMILESN#CCCN(Cc1cccc(N)c1F)C1CC1
InChIInChI=1S/C13H16FN3/c14-13-10(3-1-4-12(13)16)9-17(8-2-7-15)11-5-6-11/h1,3-4,11H,2,5-6,8-9,16H2
InChIKeyWQQAGONJHNDMPB-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.29
Rot. Bonds5

About 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile

3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile (PubChem CID 107347349) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile
PubChem CID107347349
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile
SMILESN#CCCN(Cc1cccc(N)c1F)C1CC1
InChIInChI=1S/C13H16FN3/c14-13-10(3-1-4-12(13)16)9-17(8-2-7-15)11-5-6-11/h1,3-4,11H,2,5-6,8-9,16H2
InChIKeyWQQAGONJHNDMPB-UHFFFAOYSA-N
XLogP2.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethyl(3-methylphenyl)amino)propanenitrile
CID 67363
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
3-(Pyrrolidin-1-ylmethyl)aniline
CID 1096407
3-(Cyclohexylamino)benzonitrile
CID 16108886
3-(1-Piperidinylmethyl)aniline
CID 6484331
4-[(Dibutylamino)methyl]aniline
CID 1891813
Acetonitrile, m-toluidino-
CID 34226
(3-Aminobenzyl)diethylamine
CID 3359246
3-[(4-Methylpiperazin-1-yl)methyl]aniline
CID 6484186
3-amino-N,N-dimethylbenzylamine
CID 99294
4-[(Diethylamino)methyl]aniline
CID 236803
Propanenitrile, 3,3'-((3-methylphenyl)imino)bis-
CID 87855

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile (CID 107347349) is 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile is N#CCCN(Cc1cccc(N)c1F)C1CC1.
What is the InChIKey of 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile?
The InChIKey is WQQAGONJHNDMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c14-13-10(3-1-4-12(13)16)9-17(8-2-7-15)11-5-6-11/h1,3-4,11H,2,5-6,8-9,16H2.
What are the key properties of 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile?
3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile has a molecular weight of 233.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-fluorophenyl)methyl-cyclopropylamino]propanenitrile is sourced from PubChem (CID 107347349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).