2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol

C26H33F3N4O — CID 10096462

IUPAC2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc(CN(CC)CC)c1O
InChIInChI=1S/C26H33F3N4O/c1-5-32(6-2)16-18-13-21(14-19(25(18)34)17-33(7-3)8-4)31-23-11-12-30-24-15-20(26(27,28)29)9-10-22(23)24/h9-15,34H,5-8,16-17H2,1-4H3,(H,30,31)
InChIKeySRZDIPUUBKHZQI-UHFFFAOYSA-N
MW474.57 g/mol
LogP6.39
Rot. Bonds10

About 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol

2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol (PubChem CID 10096462) has the molecular formula C26H33F3N4O and a molecular weight of 474.57 g/mol. Its IUPAC name is 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
PubChem CID10096462
Molecular FormulaC26H33F3N4O
Molecular Weight474.57 g/mol
Exact Mass474.26
IUPAC Name2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc(CN(CC)CC)c1O
InChIInChI=1S/C26H33F3N4O/c1-5-32(6-2)16-18-13-21(14-19(25(18)34)17-33(7-3)8-4)31-23-11-12-30-24-15-20(26(27,28)29)9-10-22(23)24/h9-15,34H,5-8,16-17H2,1-4H3,(H,30,31)
InChIKeySRZDIPUUBKHZQI-UHFFFAOYSA-N
XLogP6.39
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
CID 547239
4-[(7-bromo-1,5-naphthyridin-4-yl)amino]-2,6-bis(diethylaminomethyl)phenol
CID 135514612
1-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone;hydrochloride
CID 90485767
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
2-(4-bromophenyl)-6-(pyrrolidin-1-ylmethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10414960
[7-(trifluoromethyl)quinolin-4-yl]hydrazine
CID 15585954
2-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,2-diamine
CID 10825833
2,4-diethyl-3-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 175308750
N-ethyl-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 86802912
7-chloro-N-[4-(trifluoromethyl)phenyl]quinolin-4-amine;hydrochloride
CID 171931176
2-methyl-5-[[6-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 44532338

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The IUPAC name of 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol (CID 10096462) is 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The canonical SMILES for 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol is CCN(CC)Cc1cc(Nc2ccnc3cc(C(F)(F)F)ccc23)cc(CN(CC)CC)c1O.
What is the InChIKey of 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?
The InChIKey is SRZDIPUUBKHZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O/c1-5-32(6-2)16-18-13-21(14-19(25(18)34)17-33(7-3)8-4)31-23-11-12-30-24-15-20(26(27,28)29)9-10-22(23)24/h9-15,34H,5-8,16-17H2,1-4H3,(H,30,31).
What are the key properties of 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol?
2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol has a molecular weight of 474.57 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol is sourced from PubChem (CID 10096462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).