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-[[cyclopropyl(ethyl)amino]methyl]-2-fluoroaniline
CID 107347213
2-[[cyclopropyl(3-fluoropropyl)amino]methyl]aniline
CID 81105780
3-[(4-amino-1,3-benzoxazol-2-yl)methyl-cyclopropylamino]propanenitrile
CID 79995197
2-[(3-amino-2-fluorophenyl)methyl-cyclopentylamino]acetamide
CID 107347341
N,N-bis(2-cyanoethyl)-2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 86911668
3-[(5-amino-2-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
CID 54996360
3-[[butyl(cyclopropyl)amino]methyl]-2-methylaniline
CID 61440649
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
CID 54996361
3-[cyclopropyl-(2-hydroxy-2-phenylethyl)amino]propanenitrile
CID 55135554
2-[[cyclopropyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]aniline
CID 82888435

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).