1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol

C19H17F2N3O4 — CID 133437406

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
SMILESCc1cc(NCC(O)c2ccc(OC(F)F)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H17F2N3O4/c1-11-9-15(14-3-2-4-16(24(26)27)18(14)23-11)22-10-17(25)12-5-7-13(8-6-12)28-19(20)21/h2-9,17,19,25H,10H2,1H3,(H,22,23)
InChIKeyTWSCGYZRPVWCQI-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.20
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol

1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol (PubChem CID 133437406) has the molecular formula C19H17F2N3O4 and a molecular weight of 389.36 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
PubChem CID133437406
Molecular FormulaC19H17F2N3O4
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
SMILESCc1cc(NCC(O)c2ccc(OC(F)F)cc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C19H17F2N3O4/c1-11-9-15(14-3-2-4-16(24(26)27)18(14)23-11)22-10-17(25)12-5-7-13(8-6-12)28-19(20)21/h2-9,17,19,25H,10H2,1H3,(H,22,23)
InChIKeyTWSCGYZRPVWCQI-UHFFFAOYSA-N
XLogP4.20
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
2-methyl-N-(2-methyl-3-pyrazol-1-ylpropyl)-8-nitroquinolin-4-amine
CID 133436733
1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
CID 133436966
1-[4-(difluoromethoxy)phenyl]-2-(2-nitrophenoxy)ethanol
CID 75402727
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol (CID 133437406) is 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol is Cc1cc(NCC(O)c2ccc(OC(F)F)cc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
The InChIKey is TWSCGYZRPVWCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O4/c1-11-9-15(14-3-2-4-16(24(26)27)18(14)23-11)22-10-17(25)12-5-7-13(8-6-12)28-19(20)21/h2-9,17,19,25H,10H2,1H3,(H,22,23).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol?
1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol has a molecular weight of 389.36 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol is sourced from PubChem (CID 133437406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).