N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate

C21H29N3O3S — CID 87503290

IUPACN,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
SMILESCC(C)N=C=Nc1ccc(N(C)C)cc1.CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17N3.C9H12O3S/c1-10(2)13-9-14-11-5-7-12(8-6-11)15(3)4;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h5-8,10H,1-4H3;4-7H,3H2,1-2H3
InChIKeyLBYMITSXOGKGSM-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.69
Rot. Bonds6

About N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate

N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate (PubChem CID 87503290) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
PubChem CID87503290
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
SMILESCC(C)N=C=Nc1ccc(N(C)C)cc1.CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17N3.C9H12O3S/c1-10(2)13-9-14-11-5-7-12(8-6-11)15(3)4;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h5-8,10H,1-4H3;4-7H,3H2,1-2H3
InChIKeyLBYMITSXOGKGSM-UHFFFAOYSA-N
XLogP4.69
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57143725
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
sulfur monoxide;2-tritioethyl 4-methylbenzenesulfonate
CID 123878920
[1,1,4,4-tetradeuterio-4-(4-methylphenyl)sulfonyloxybutyl] 4-methylbenzenesulfonate
CID 10787307

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate?
The IUPAC name of N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate (CID 87503290) is N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate?
The canonical SMILES for N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate is CC(C)N=C=Nc1ccc(N(C)C)cc1.CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate?
The InChIKey is LBYMITSXOGKGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3.C9H12O3S/c1-10(2)13-9-14-11-5-7-12(8-6-11)15(3)4;1-3-12-13(10,11)9-6-4-8(2)5-7-9/h5-8,10H,1-4H3;4-7H,3H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate?
N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate has a molecular weight of 403.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87503290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).