N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine

C28H31ClN2O — CID 50862266

IUPACN-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCCCN1c2ccc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C28H31ClN2O/c1-5-15-31-27-14-9-21(16-26(27)20(2)18-28(31,3)4)19-30-23-10-12-24(13-11-23)32-25-8-6-7-22(29)17-25/h6-14,16-17,19-20H,5,15,18H2,1-4H3/b30-19+
InChIKeyQIQTXGOSXVDDFH-NDZAJKAJSA-N
MW447.02 g/mol
LogP8.39
Rot. Bonds6

About N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine

N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine (PubChem CID 50862266) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 g/mol. Its IUPAC name is N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine.

Molecular Properties

Compound NameN-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
PubChem CID50862266
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC NameN-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
SMILESCCCN1c2ccc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)cc2C(C)CC1(C)C
InChIInChI=1S/C28H31ClN2O/c1-5-15-31-27-14-9-21(16-26(27)20(2)18-28(31,3)4)19-30-23-10-12-24(13-11-23)32-25-8-6-7-22(29)17-25/h6-14,16-17,19-20H,5,15,18H2,1-4H3/b30-19+
InChIKeyQIQTXGOSXVDDFH-NDZAJKAJSA-N
XLogP8.39
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50862633
1-[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-N-[4-(4-methoxyphenoxy)phenyl]methanimine
CID 99865717
N-(4-bromo-3-chlorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50862634
N-(3-fluorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50862370
N-(2-chlorophenyl)-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50862687
N-[4-(4-methylphenoxy)phenyl]-1-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methanimine
CID 99865581
N-[4-(4-methoxyphenoxy)phenyl]-1-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methanimine
CID 99865585
1-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-N-(4-propan-2-ylphenyl)methanimine
CID 124631428
1-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-methylphenoxy)phenyl]methanimine
CID 50863496
2-(4-chlorophenoxy)-N-[(Z)-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50862123
4-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-N,N-dimethylaniline
CID 50860641
1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(4-phenoxyphenyl)methanimine
CID 50859359

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The IUPAC name of N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine (CID 50862266) is N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine.
What is the SMILES notation for N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The canonical SMILES for N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine is CCCN1c2ccc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)cc2C(C)CC1(C)C.
What is the InChIKey of N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
The InChIKey is QIQTXGOSXVDDFH-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H31ClN2O/c1-5-15-31-27-14-9-21(16-26(27)20(2)18-28(31,3)4)19-30-23-10-12-24(13-11-23)32-25-8-6-7-22(29)17-25/h6-14,16-17,19-20H,5,15,18H2,1-4H3/b30-19+.
What are the key properties of N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine?
N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine has a molecular weight of 447.02 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenoxy)phenyl]-1-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine is sourced from PubChem (CID 50862266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).