N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane

C20H28N2OS — CID 142191077

IUPACN-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane
SMILESCOc1ccc(-c2ccccc2)cc1N/N=C/C(C)(C)C.CSC
InChIInChI=1S/C18H22N2O.C2H6S/c1-18(2,3)13-19-20-16-12-15(10-11-17(16)21-4)14-8-6-5-7-9-14;1-3-2/h5-13,20H,1-4H3;1-2H3/b19-13+;
InChIKeySLDUNRIZYDJZNW-XTWSRORZSA-N
MW344.52 g/mol
LogP5.79
Rot. Bonds4

About N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane

N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane (PubChem CID 142191077) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane.

Molecular Properties

Compound NameN-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane
PubChem CID142191077
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC NameN-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane
SMILESCOc1ccc(-c2ccccc2)cc1N/N=C/C(C)(C)C.CSC
InChIInChI=1S/C18H22N2O.C2H6S/c1-18(2,3)13-19-20-16-12-15(10-11-17(16)21-4)14-8-6-5-7-9-14;1-3-2/h5-13,20H,1-4H3;1-2H3/b19-13+;
InChIKeySLDUNRIZYDJZNW-XTWSRORZSA-N
XLogP5.79
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-phenylanilino)azanium chloride
CID 11368724
2-methoxy-N-[(2-methylphenyl)methyl]-5-phenylaniline
CID 2846564
N-[(3-chlorophenyl)methyl]-2-methoxy-5-phenylaniline
CID 2245086
N'-(2-methoxy-5-phenylphenyl)-2-methylpropanehydrazide
CID 11471634
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
N-(2-methoxy-5-phenylphenyl)-1,3-dimethylpyrazole-4-sulfonamide
CID 16677699
1-methoxy-4-phenyl-2-(2-phenylethynyl)benzene
CID 68910717
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 23908367
2-methoxy-N-(3-methylcyclohexyl)-5-phenylaniline
CID 2847498
(2-tert-butyl-4-phenylphenoxy)-ethoxyphosphane
CID 21130906
2-bromo-1-methoxy-4-phenylbenzene;2-bromo-4-phenylphenol
CID 158310108

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane?
The IUPAC name of N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane (CID 142191077) is N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane.
What is the SMILES notation for N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane?
The canonical SMILES for N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane is COc1ccc(-c2ccccc2)cc1N/N=C/C(C)(C)C.CSC.
What is the InChIKey of N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane?
The InChIKey is SLDUNRIZYDJZNW-XTWSRORZSA-N. The full InChI is InChI=1S/C18H22N2O.C2H6S/c1-18(2,3)13-19-20-16-12-15(10-11-17(16)21-4)14-8-6-5-7-9-14;1-3-2/h5-13,20H,1-4H3;1-2H3/b19-13+;.
What are the key properties of N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane?
N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane has a molecular weight of 344.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,2-dimethylpropylideneamino]-2-methoxy-5-phenylaniline;methylsulfanylmethane is sourced from PubChem (CID 142191077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).