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

C13H17FN2O — CID 115253760

IUPAC2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-3-10(7-15)8-16-9-11-4-5-13(17-2)12(14)6-11/h4-6,10,16H,3,8-9H2,1-2H3
InChIKeyJJXMWVVPEFFEEZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.47
Rot. Bonds6

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

2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile (PubChem CID 115253760) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile
PubChem CID115253760
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-3-10(7-15)8-16-9-11-4-5-13(17-2)12(14)6-11/h4-6,10,16H,3,8-9H2,1-2H3
InChIKeyJJXMWVVPEFFEEZ-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]-3-methylbutanoic acid
CID 115250315
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
1-(2,5-dimethoxyphenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]ethanol
CID 78871605
1-[(3,4-dimethoxyphenyl)methylamino]butan-2-ol
CID 60886428
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735
2-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]butanamide
CID 110779959
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
4-[[[3-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122036126
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile (CID 115253760) is 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile is CCC(C#N)CNCc1ccc(OC)c(F)c1.
What is the InChIKey of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile?
The InChIKey is JJXMWVVPEFFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-10(7-15)8-16-9-11-4-5-13(17-2)12(14)6-11/h4-6,10,16H,3,8-9H2,1-2H3.
What are the key properties of 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile?
2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]butanenitrile is sourced from PubChem (CID 115253760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).