7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol

C19H19N3O5 — CID 131987064

IUPAC7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol
SMILESCOc1ccc(CNCc2cc([N+](=O)[O-])c3cccnc3c2O)c(OC)c1
InChIInChI=1S/C19H19N3O5/c1-26-14-6-5-12(17(9-14)27-2)10-20-11-13-8-16(22(24)25)15-4-3-7-21-18(15)19(13)23/h3-9,20,23H,10-11H2,1-2H3
InChIKeyLFODRYDHIBUXBW-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.16
Rot. Bonds7

About 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol

7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol (PubChem CID 131987064) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol.

Molecular Properties

Compound Name7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol
PubChem CID131987064
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol
SMILESCOc1ccc(CNCc2cc([N+](=O)[O-])c3cccnc3c2O)c(OC)c1
InChIInChI=1S/C19H19N3O5/c1-26-14-6-5-12(17(9-14)27-2)10-20-11-13-8-16(22(24)25)15-4-3-7-21-18(15)19(13)23/h3-9,20,23H,10-11H2,1-2H3
InChIKeyLFODRYDHIBUXBW-UHFFFAOYSA-N
XLogP3.16
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-[[(2,4-dimethoxyphenyl)methylamino]methyl]quinolin-8-ol
CID 131987068
5-bromo-7-[[(4-methoxyphenyl)methylamino]methyl]quinolin-8-ol
CID 131987078
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
7-bromo-5-nitroquinolin-8-ol
CID 14125599
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
N-[(3,4-dimethoxyphenyl)-(8-hydroxy-5-nitroquinolin-7-yl)methyl]propanamide
CID 2920281
N-[(R)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 92849369
6-methoxy-5-[(4-methoxyphenyl)methoxy]-8-nitroquinoline
CID 57350827
tert-butyl N-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]carbamate
CID 171504697
N-[(S)-(8-hydroxy-5-nitroquinolin-7-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 2294080
8-bromo-6-[(2,4-dimethoxyphenyl)methyl]-1,6-naphthyridin-5-one
CID 162772120
1-cyclobutyl-3-[(8-hydroxy-5-nitroquinolin-7-yl)-(4-methoxyphenyl)methyl]urea
CID 171504695

Frequently Asked Questions

What is the IUPAC name of 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol?
The IUPAC name of 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol (CID 131987064) is 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol.
What is the SMILES notation for 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol?
The canonical SMILES for 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol is COc1ccc(CNCc2cc([N+](=O)[O-])c3cccnc3c2O)c(OC)c1.
What is the InChIKey of 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol?
The InChIKey is LFODRYDHIBUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-26-14-6-5-12(17(9-14)27-2)10-20-11-13-8-16(22(24)25)15-4-3-7-21-18(15)19(13)23/h3-9,20,23H,10-11H2,1-2H3.
What are the key properties of 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol?
7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol has a molecular weight of 369.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2,4-dimethoxyphenyl)methylamino]methyl]-5-nitroquinolin-8-ol is sourced from PubChem (CID 131987064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).