2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile

C15H21FN2O — CID 115254550

IUPAC2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CN(C)CC(C#N)C(C)C)cc1F
InChIInChI=1S/C15H21FN2O/c1-11(2)13(8-17)10-18(3)9-12-5-6-15(19-4)14(16)7-12/h5-7,11,13H,9-10H2,1-4H3
InChIKeyNVKYCQQTWNRECC-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.06
Rot. Bonds6

About 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile

2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254550) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254550
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(CN(C)CC(C#N)C(C)C)cc1F
InChIInChI=1S/C15H21FN2O/c1-11(2)13(8-17)10-18(3)9-12-5-6-15(19-4)14(16)7-12/h5-7,11,13H,9-10H2,1-4H3
InChIKeyNVKYCQQTWNRECC-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254547
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
2-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-3-methylbutanenitrile
CID 115254343
2-amino-3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-ol
CID 115120667
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanamine
CID 78789134
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 55091045
2-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254681
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417
2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile (CID 115254550) is 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile is COc1ccc(CN(C)CC(C#N)C(C)C)cc1F.
What is the InChIKey of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is NVKYCQQTWNRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11(2)13(8-17)10-18(3)9-12-5-6-15(19-4)14(16)7-12/h5-7,11,13H,9-10H2,1-4H3.
What are the key properties of 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile?
2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 264.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).