N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide

C21H21ClN2O2 — CID 170692258

IUPACN-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc2cc(OCc3ccccc3)ccc2nc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)24(25)13-17-11-16-12-18(9-10-19(16)23-20(17)22)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/b24-13-
InChIKeyLKPZKVTWWXGIMU-CFRMEGHHSA-N
MW368.86 g/mol
LogP5.19
Rot. Bonds4

About N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide

N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide (PubChem CID 170692258) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide
PubChem CID170692258
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC NameN-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1cc2cc(OCc3ccccc3)ccc2nc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-21(2,3)24(25)13-17-11-16-12-18(9-10-19(16)23-20(17)22)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/b24-13-
InChIKeyLKPZKVTWWXGIMU-CFRMEGHHSA-N
XLogP5.19
TPSA48.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-phenylmethoxyquinoline
CID 20709519
N-tert-butyl-1-(2-phenylmethoxyphenyl)methanimine oxide
CID 86587910
2-methyl-6-phenylmethoxyquinoline
CID 82580854
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
2-chloro-4-methyl-6-phenylmethoxyquinoline
CID 82580959
2-tert-butyl-7-phenylmethoxynaphthalene
CID 146249475
2-nitro-7-phenylmethoxy-2H-acridin-1-one
CID 141457475
2-(methoxymethoxy)-1-(2-nitroethenyl)-4-phenylmethoxybenzene
CID 72671041
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841
1-[(Z)-2-[2,4-bis(phenylmethoxy)phenyl]ethenyl]-2-(methoxymethoxy)-4-phenylmethoxybenzene
CID 52916293
2-[2-methyl-2-[(6-phenylmethoxyquinolin-2-yl)amino]propoxy]acetic acid
CID 146493068
3,4-dichloro-6-phenylmethoxyquinoline
CID 114759785

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide (CID 170692258) is N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1cc2cc(OCc3ccccc3)ccc2nc1Cl.
What is the InChIKey of N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide?
The InChIKey is LKPZKVTWWXGIMU-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-21(2,3)24(25)13-17-11-16-12-18(9-10-19(16)23-20(17)22)26-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3/b24-13-.
What are the key properties of N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide?
N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide has a molecular weight of 368.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-chloro-6-phenylmethoxyquinolin-3-yl)methanimine oxide is sourced from PubChem (CID 170692258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).