2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine

C20H22FN3S — CID 142610122

IUPAC2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine
SMILESCN(C)Cc1ccc2cccc(NSCc3ccc(CF)cc3)c2n1
InChIInChI=1S/C20H22FN3S/c1-24(2)13-18-11-10-17-4-3-5-19(20(17)22-18)23-25-14-16-8-6-15(12-21)7-9-16/h3-11,23H,12-14H2,1-2H3
InChIKeyLNUKSVGBGFGBKT-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.03
Rot. Bonds7

About 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine

2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine (PubChem CID 142610122) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine
PubChem CID142610122
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine
SMILESCN(C)Cc1ccc2cccc(NSCc3ccc(CF)cc3)c2n1
InChIInChI=1S/C20H22FN3S/c1-24(2)13-18-11-10-17-4-3-5-19(20(17)22-18)23-25-14-16-8-6-15(12-21)7-9-16/h3-11,23H,12-14H2,1-2H3
InChIKeyLNUKSVGBGFGBKT-UHFFFAOYSA-N
XLogP5.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(dimethylamino)methyl]quinolin-8-yl]carbamic acid
CID 155227462
N-[2-[(dimethylamino)methyl]quinolin-8-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 155381016
2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol
CID 142610081
[6-[(dimethylamino)methyl]-2-pyridinyl]methanol
CID 15592300
2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609996
2-(aminomethyl)-N,N-dimethylquinolin-8-amine
CID 82241300
2-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-quinolin-8-ylquinolin-8-amine
CID 102258254
2-[[benzyl-[(8-hydroxyquinolin-2-yl)methyl]amino]methyl]quinolin-8-ol
CID 67454262
N-benzylsulfanyl-2-methoxyaniline
CID 141445509
2,2,2-trifluoro-N-methyl-N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]acetyl]acetamide
CID 155646643
6-[(dimethylamino)methyl]pyridine-2-carbonitrile
CID 18953890
CID 15863483
CID 15863483

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine (CID 142610122) is 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine is CN(C)Cc1ccc2cccc(NSCc3ccc(CF)cc3)c2n1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine?
The InChIKey is LNUKSVGBGFGBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-24(2)13-18-11-10-17-4-3-5-19(20(17)22-18)23-25-14-16-8-6-15(12-21)7-9-16/h3-11,23H,12-14H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine?
2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine has a molecular weight of 355.48 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[[4-(fluoromethyl)phenyl]methylsulfanyl]quinolin-8-amine is sourced from PubChem (CID 142610122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).