(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol

C25H22Cl2N2O — CID 92856051

IUPAC(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol
SMILESCc1c(Cl)ccc2c([C@H](O)CNCc3ccccc3)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H22Cl2N2O/c1-16-22(27)12-11-20-21(24(30)15-28-14-17-5-3-2-4-6-17)13-23(29-25(16)20)18-7-9-19(26)10-8-18/h2-13,24,28,30H,14-15H2,1H3/t24-/m1/s1
InChIKeyQGSBHKGMFVUSRO-XMMPIXPASA-N
MW437.37 g/mol
LogP6.34
Rot. Bonds6

About (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol

(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol (PubChem CID 92856051) has the molecular formula C25H22Cl2N2O and a molecular weight of 437.37 g/mol. Its IUPAC name is (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol
PubChem CID92856051
Molecular FormulaC25H22Cl2N2O
Molecular Weight437.37 g/mol
Exact Mass436.11
IUPAC Name(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol
SMILESCc1c(Cl)ccc2c([C@H](O)CNCc3ccccc3)cc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C25H22Cl2N2O/c1-16-22(27)12-11-20-21(24(30)15-28-14-17-5-3-2-4-6-17)13-23(29-25(16)20)18-7-9-19(26)10-8-18/h2-13,24,28,30H,14-15H2,1H3/t24-/m1/s1
InChIKeyQGSBHKGMFVUSRO-XMMPIXPASA-N
XLogP6.34
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylamino)-1-(2,5-dichlorophenyl)ethanol
CID 60896669
N-benzyl-2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647542
2-(benzylamino)-1-(3,4-dichlorophenyl)ethanol
CID 70463218
7-chloro-N-ethyl-8-methyl-2-phenylquinolin-4-amine
CID 63479901
2-(benzylamino)-1-naphthalen-1-ylethanol
CID 126801118
N-(1-benzylpiperidin-4-yl)-7-chloro-2-(4-ethylphenyl)-8-methylquinoline-4-carboxamide
CID 17372353
2-[(7-chloro-8-methyl-2-phenylquinoline-4-carbonyl)amino]ethyl-dimethylazanium
CID 2220589
1-(2,5-dichlorophenyl)-2-[(3-fluorophenyl)methylamino]ethanol
CID 60900214
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
1-(4-chlorophenyl)-2-[(3-chlorophenyl)methylamino]ethanol
CID 60724900
1-(2,4-dichlorophenyl)-2-(pyridin-4-ylmethylamino)ethanol
CID 111114875
2-(methylamino)-1-(2-phenylquinolin-4-yl)ethanol
CID 90669595

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol?
The IUPAC name of (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol (CID 92856051) is (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol.
What is the SMILES notation for (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol?
The canonical SMILES for (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol is Cc1c(Cl)ccc2c([C@H](O)CNCc3ccccc3)cc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol?
The InChIKey is QGSBHKGMFVUSRO-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22Cl2N2O/c1-16-22(27)12-11-20-21(24(30)15-28-14-17-5-3-2-4-6-17)13-23(29-25(16)20)18-7-9-19(26)10-8-18/h2-13,24,28,30H,14-15H2,1H3/t24-/m1/s1.
What are the key properties of (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol?
(1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol has a molecular weight of 437.37 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(benzylamino)-1-[7-chloro-2-(4-chlorophenyl)-8-methylquinolin-4-yl]ethanol is sourced from PubChem (CID 92856051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).