3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H16FN3O3 — CID 107348317

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16FN3O3/c1-20-9-8-16(7-3-6-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,7-10H2,1H3
InChIKeyMVBQGROKUATPQQ-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.10
Rot. Bonds8

About 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 107348317) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID107348317
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16FN3O3/c1-20-9-8-16(7-3-6-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,7-10H2,1H3
InChIKeyMVBQGROKUATPQQ-UHFFFAOYSA-N
XLogP2.10
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112550307
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
CID 107349685
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
N-(2-cyanoethyl)-2-hydroxy-N-(2-methoxyethyl)-3-nitrobenzamide
CID 103800309
3-[2,3-dihydro-1H-indol-7-ylmethyl(2-methoxyethyl)amino]propanenitrile
CID 114327241
3-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 107352895
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 107348317) is 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is MVBQGROKUATPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-20-9-8-16(7-3-6-15)10-11-4-2-5-12(13(11)14)17(18)19/h2,4-5H,3,7-10H2,1H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 281.29 g/mol, XLogP of 2.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 107348317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).