3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H18FN3O — CID 63330764

IUPAC3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1c(N)cccc1F
InChIInChI=1S/C13H18FN3O/c1-18-9-8-17(7-3-6-15)10-11-12(14)4-2-5-13(11)16/h2,4-5H,3,7-10,16H2,1H3
InChIKeyXSVJGMXOVVGSLL-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.77
Rot. Bonds7

About 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63330764) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID63330764
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1c(N)cccc1F
InChIInChI=1S/C13H18FN3O/c1-18-9-8-17(7-3-6-15)10-11-12(14)4-2-5-13(11)16/h2,4-5H,3,7-10,16H2,1H3
InChIKeyXSVJGMXOVVGSLL-UHFFFAOYSA-N
XLogP1.77
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]aniline
CID 63331103
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112550307
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112646163
3-[(2,6-difluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 114930223
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile
CID 84594228
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823683

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 63330764) is 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1c(N)cccc1F.
What is the InChIKey of 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is XSVJGMXOVVGSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-18-9-8-17(7-3-6-15)10-11-12(14)4-2-5-13(11)16/h2,4-5H,3,7-10,16H2,1H3.
What are the key properties of 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 251.30 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).