2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline

C24H20F3N3 — CID 174518717

IUPAC2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline
SMILESNCc1ccccc1NCc1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C24H20F3N3/c25-24(26,27)21-9-4-8-20-19(11-12-29-23(20)21)17-7-3-5-16(13-17)15-30-22-10-2-1-6-18(22)14-28/h1-13,30H,14-15,28H2
InChIKeyYHKQBPHHDIGWTP-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.99
Rot. Bonds5

About 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline

2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline (PubChem CID 174518717) has the molecular formula C24H20F3N3 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline
PubChem CID174518717
Molecular FormulaC24H20F3N3
Molecular Weight407.44 g/mol
Exact Mass407.16
IUPAC Name2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline
SMILESNCc1ccccc1NCc1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C24H20F3N3/c25-24(26,27)21-9-4-8-20-19(11-12-29-23(20)21)17-7-3-5-16(13-17)15-30-22-10-2-1-6-18(22)14-28/h1-13,30H,14-15,28H2
InChIKeyYHKQBPHHDIGWTP-UHFFFAOYSA-N
XLogP5.99
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline?
The IUPAC name of 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline (CID 174518717) is 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline.
What is the SMILES notation for 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline?
The canonical SMILES for 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline is NCc1ccccc1NCc1cccc(-c2ccnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline?
The InChIKey is YHKQBPHHDIGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3/c25-24(26,27)21-9-4-8-20-19(11-12-29-23(20)21)17-7-3-5-16(13-17)15-30-22-10-2-1-6-18(22)14-28/h1-13,30H,14-15,28H2.
What are the key properties of 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline?
2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline has a molecular weight of 407.44 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]aniline is sourced from PubChem (CID 174518717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).