3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile

C12H15FN2 — CID 104586862

IUPAC3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
SMILESCc1ccc(F)c(CNC(C)CC#N)c1
InChIInChI=1S/C12H15FN2/c1-9-3-4-12(13)11(7-9)8-15-10(2)5-6-14/h3-4,7,10,15H,5,8H2,1-2H3
InChIKeyHRSRWJJTFYEVJW-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.53
Rot. Bonds4

About 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile

3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile (PubChem CID 104586862) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
PubChem CID104586862
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile
SMILESCc1ccc(F)c(CNC(C)CC#N)c1
InChIInChI=1S/C12H15FN2/c1-9-3-4-12(13)11(7-9)8-15-10(2)5-6-14/h3-4,7,10,15H,5,8H2,1-2H3
InChIKeyHRSRWJJTFYEVJW-UHFFFAOYSA-N
XLogP2.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902
N-[(2-fluoro-5-methylphenyl)methyl]-5-methylhexan-2-amine
CID 113237519
N-[(2-fluoro-5-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 115632231
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
(1S)-1-(2-bromophenyl)-N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103880970
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
(1R)-1-(2-bromophenyl)-N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 103880955
N-[(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 61033867
4-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81360543
(2R)-N-[(2,5-difluorophenyl)methyl]butan-2-amine
CID 93284909

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile?
The IUPAC name of 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile (CID 104586862) is 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile is Cc1ccc(F)c(CNC(C)CC#N)c1.
What is the InChIKey of 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile?
The InChIKey is HRSRWJJTFYEVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-9-3-4-12(13)11(7-9)8-15-10(2)5-6-14/h3-4,7,10,15H,5,8H2,1-2H3.
What are the key properties of 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile?
3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methylphenyl)methylamino]butanenitrile is sourced from PubChem (CID 104586862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).