3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile

C13H17FN2O — CID 104792113

IUPAC3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cccc(CN(C)CC(C)C#N)c1F
InChIInChI=1S/C13H17FN2O/c1-10(7-15)8-16(2)9-11-5-4-6-12(17-3)13(11)14/h4-6,10H,8-9H2,1-3H3
InChIKeyMPNOPUOPWBZATE-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.43
Rot. Bonds5

About 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile

3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile (PubChem CID 104792113) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
PubChem CID104792113
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
SMILESCOc1cccc(CN(C)CC(C)C#N)c1F
InChIInChI=1S/C13H17FN2O/c1-10(7-15)8-16(2)9-11-5-4-6-12(17-3)13(11)14/h4-6,10H,8-9H2,1-3H3
InChIKeyMPNOPUOPWBZATE-UHFFFAOYSA-N
XLogP2.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile (CID 104792113) is 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile is COc1cccc(CN(C)CC(C)C#N)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
The InChIKey is MPNOPUOPWBZATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(7-15)8-16(2)9-11-5-4-6-12(17-3)13(11)14/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile?
3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 104792113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).