2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile

C13H16F3N3 — CID 115303038

IUPAC2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCNCC(C)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H16F3N3/c1-9(7-18-2)8-19-12-4-3-11(13(14,15)16)5-10(12)6-17/h3-5,9,18-19H,7-8H2,1-2H3
InChIKeyQMDXTRUHSIVLNO-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.84
Rot. Bonds5

About 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile

2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115303038) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
PubChem CID115303038
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile
SMILESCNCC(C)CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H16F3N3/c1-9(7-18-2)8-19-12-4-3-11(13(14,15)16)5-10(12)6-17/h3-5,9,18-19H,7-8H2,1-2H3
InChIKeyQMDXTRUHSIVLNO-UHFFFAOYSA-N
XLogP2.84
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 115302990
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
3-[2-cyano-4-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 115911108
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-5-(trifluoromethyl)benzonitrile
CID 106254470
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile (CID 115303038) is 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile is CNCC(C)CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is QMDXTRUHSIVLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-9(7-18-2)8-19-12-4-3-11(13(14,15)16)5-10(12)6-17/h3-5,9,18-19H,7-8H2,1-2H3.
What are the key properties of 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile?
2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 271.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-(methylamino)propyl]amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115303038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).