3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline

C22H23F3N2O — CID 168904536

IUPAC3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=Cc1c(CN)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1N(C)CC#CC
InChIInChI=1S/C22H23F3N2O/c1-5-7-12-27(4)21-15(3)20(13-17(14-26)19(21)6-2)16-8-10-18(11-9-16)28-22(23,24)25/h6,8-11,13H,2,12,14,26H2,1,3-4H3
InChIKeyJZGUSLAIBJLQON-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.12
Rot. Bonds6

About 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline

3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 168904536) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID168904536
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline
SMILESC=Cc1c(CN)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1N(C)CC#CC
InChIInChI=1S/C22H23F3N2O/c1-5-7-12-27(4)21-15(3)20(13-17(14-26)19(21)6-2)16-8-10-18(11-9-16)28-22(23,24)25/h6,8-11,13H,2,12,14,26H2,1,3-4H3
InChIKeyJZGUSLAIBJLQON-UHFFFAOYSA-N
XLogP5.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-Dimethylphenyl)(4-methoxy-2,5-dimethylbenzyl)amine
CID 743638
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-methylaniline
CID 784349
2-Amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
N,N-dimethyl-2-[4-[(E)-2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethenyl]phenyl]aniline
CID 18990464
3-[1-[[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]methylamino]ethyl]-N,N-dimethylaniline
CID 22391202
3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-N-prop-2-enylaniline
CID 57758470
N-(4-phenylbutyl)-4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58007718
4-(azepan-1-yl)-N-(4-phenylbutyl)-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58007809
4-Piperidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58007973
2-methyl-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008124
4-(Azepan-1-yl)-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58008255
4-Pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 58008274

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline (CID 168904536) is 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline is C=Cc1c(CN)cc(-c2ccc(OC(F)(F)F)cc2)c(C)c1N(C)CC#CC.
What is the InChIKey of 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is JZGUSLAIBJLQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-5-7-12-27(4)21-15(3)20(13-17(14-26)19(21)6-2)16-8-10-18(11-9-16)28-22(23,24)25/h6,8-11,13H,2,12,14,26H2,1,3-4H3.
What are the key properties of 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline?
3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 388.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-but-2-ynyl-2-ethenyl-N,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 168904536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).