N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine

C21H15ClN4O2 — CID 133364023

IUPACN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC(c3cccc(Cl)c3)c3ccccn3)ccc2c1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-3-4-15(12-16)21(19-6-1-2-11-23-19)25-20-10-7-14-13-17(26(27)28)8-9-18(14)24-20/h1-13,21H,(H,24,25)
InChIKeyIBQQWTXCFSZFQL-UHFFFAOYSA-N
MW390.83 g/mol
LogP5.39
Rot. Bonds5

About N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine

N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine (PubChem CID 133364023) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
PubChem CID133364023
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC NameN-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC(c3cccc(Cl)c3)c3ccccn3)ccc2c1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-3-4-15(12-16)21(19-6-1-2-11-23-19)25-20-10-7-14-13-17(26(27)28)8-9-18(14)24-20/h1-13,21H,(H,24,25)
InChIKeyIBQQWTXCFSZFQL-UHFFFAOYSA-N
XLogP5.39
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-methyl-5-nitropyridin-2-amine
CID 133364013
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
6-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]pyridazine-3-carboxamide
CID 133364201
3-chloro-N-[(3-methylphenyl)-pyridin-2-ylmethyl]-5-nitropyridin-2-amine
CID 133414774
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133364190
6-nitro-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazol-2-amine
CID 95146064
N-(3-methylpentan-2-yl)-6-nitroquinolin-2-amine
CID 61463580
N-(3-ethylpentan-2-yl)-6-nitroquinolin-2-amine
CID 63839044
6-nitro-N-pentan-2-ylquinolin-2-amine
CID 43450883
2-[[(3-methylphenyl)-pyridin-2-ylmethyl]amino]-5-nitrobenzenesulfonamide
CID 133414638
ethyl 6-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]pyridine-3-carboxylate
CID 133364083
6-[[(3-chlorophenyl)-pyridin-2-ylmethyl]amino]-N-propylpyridine-3-carboxamide
CID 133364093

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine?
The IUPAC name of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine (CID 133364023) is N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine.
What is the SMILES notation for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine?
The canonical SMILES for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine is O=[N+]([O-])c1ccc2nc(NC(c3cccc(Cl)c3)c3ccccn3)ccc2c1.
What is the InChIKey of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine?
The InChIKey is IBQQWTXCFSZFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c22-16-5-3-4-15(12-16)21(19-6-1-2-11-23-19)25-20-10-7-14-13-17(26(27)28)8-9-18(14)24-20/h1-13,21H,(H,24,25).
What are the key properties of N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine?
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine has a molecular weight of 390.83 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-6-nitroquinolin-2-amine is sourced from PubChem (CID 133364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).