2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine

C21H22F3N3O — CID 166383109

IUPAC2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine
SMILESCc1cc(NCC(C)N(C)c2ccccc2)c2cccc(OC(F)(F)F)c2n1
InChIInChI=1S/C21H22F3N3O/c1-14-12-18(25-13-15(2)27(3)16-8-5-4-6-9-16)17-10-7-11-19(20(17)26-14)28-21(22,23)24/h4-12,15H,13H2,1-3H3,(H,25,26)
InChIKeyNUCKHVUPGWRCOO-UHFFFAOYSA-N
MW389.42 g/mol
LogP5.38
Rot. Bonds6

About 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine

2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine (PubChem CID 166383109) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine
PubChem CID166383109
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine
SMILESCc1cc(NCC(C)N(C)c2ccccc2)c2cccc(OC(F)(F)F)c2n1
InChIInChI=1S/C21H22F3N3O/c1-14-12-18(25-13-15(2)27(3)16-8-5-4-6-9-16)17-10-7-11-19(20(17)26-14)28-21(22,23)24/h4-12,15H,13H2,1-3H3,(H,25,26)
InChIKeyNUCKHVUPGWRCOO-UHFFFAOYSA-N
XLogP5.38
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine?
The IUPAC name of 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine (CID 166383109) is 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine?
The canonical SMILES for 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine is Cc1cc(NCC(C)N(C)c2ccccc2)c2cccc(OC(F)(F)F)c2n1.
What is the InChIKey of 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine?
The InChIKey is NUCKHVUPGWRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14-12-18(25-13-15(2)27(3)16-8-5-4-6-9-16)17-10-7-11-19(20(17)26-14)28-21(22,23)24/h4-12,15H,13H2,1-3H3,(H,25,26).
What are the key properties of 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine?
2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine has a molecular weight of 389.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-N-[2-methyl-8-(trifluoromethoxy)quinolin-4-yl]-2-N-phenylpropane-1,2-diamine is sourced from PubChem (CID 166383109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).