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

C13H16ClFN2O — CID 112550307

IUPAC3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFN2O/c1-18-9-8-17(7-3-6-16)10-11-4-2-5-12(15)13(11)14/h2,4-5H,3,7-10H2,1H3
InChIKeyQAKZZGLWSGLERN-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.84
Rot. Bonds7

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

3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 112550307) has the molecular formula C13H16ClFN2O and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID112550307
Molecular FormulaC13H16ClFN2O
Molecular Weight270.74 g/mol
Exact Mass270.09
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFN2O/c1-18-9-8-17(7-3-6-16)10-11-4-2-5-12(15)13(11)14/h2,4-5H,3,7-10H2,1H3
InChIKeyQAKZZGLWSGLERN-UHFFFAOYSA-N
XLogP2.84
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanethioamide
CID 112652288
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetonitrile
CID 112550244
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
3-[2,3-dihydro-1H-indol-7-ylmethyl(2-methoxyethyl)amino]propanenitrile
CID 114327241
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
2-(2-chloro-6-fluorophenyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63237562
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
3-[2-methoxyethyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79046293

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 112550307) is 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is QAKZZGLWSGLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-18-9-8-17(7-3-6-16)10-11-4-2-5-12(15)13(11)14/h2,4-5H,3,7-10H2,1H3.
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 270.74 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 112550307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).