N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline

C23H40N2O2 — CID 71141828

IUPACN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline
SMILESCCC(C)(C)/N=C/c1ccc(N(C)CCOCCOCCC(C)(C)C)cc1
InChIInChI=1S/C23H40N2O2/c1-8-23(5,6)24-19-20-9-11-21(12-10-20)25(7)14-16-27-18-17-26-15-13-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+
InChIKeyWPAQHEUHIIWEGT-LYBHJNIJSA-N
MW376.59 g/mol
LogP5.20
Rot. Bonds12

About N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline

N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline (PubChem CID 71141828) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline.

Molecular Properties

Compound NameN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline
PubChem CID71141828
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC NameN-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline
SMILESCCC(C)(C)/N=C/c1ccc(N(C)CCOCCOCCC(C)(C)C)cc1
InChIInChI=1S/C23H40N2O2/c1-8-23(5,6)24-19-20-9-11-21(12-10-20)25(7)14-16-27-18-17-26-15-13-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+
InChIKeyWPAQHEUHIIWEGT-LYBHJNIJSA-N
XLogP5.20
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline?
The IUPAC name of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline (CID 71141828) is N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline.
What is the SMILES notation for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline?
The canonical SMILES for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline is CCC(C)(C)/N=C/c1ccc(N(C)CCOCCOCCC(C)(C)C)cc1.
What is the InChIKey of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline?
The InChIKey is WPAQHEUHIIWEGT-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-8-23(5,6)24-19-20-9-11-21(12-10-20)25(7)14-16-27-18-17-26-15-13-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+.
What are the key properties of N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline?
N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline has a molecular weight of 376.59 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-N-methyl-4-(2-methylbutan-2-yliminomethyl)aniline is sourced from PubChem (CID 71141828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).