4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline

C23H40N2O2 — CID 71080855

IUPAC4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline
SMILESCCC(C)(C)CCOCCOCCN(C)c1ccc(/C=N/C(C)(C)C)cc1
InChIInChI=1S/C23H40N2O2/c1-8-23(5,6)13-15-26-17-18-27-16-14-25(7)21-11-9-20(10-12-21)19-24-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+
InChIKeyLCRHPDOLUKOCQU-LYBHJNIJSA-N
MW376.59 g/mol
LogP5.20
Rot. Bonds12

About 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline

4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline (PubChem CID 71080855) has the molecular formula C23H40N2O2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline
PubChem CID71080855
Molecular FormulaC23H40N2O2
Molecular Weight376.59 g/mol
Exact Mass376.31
IUPAC Name4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline
SMILESCCC(C)(C)CCOCCOCCN(C)c1ccc(/C=N/C(C)(C)C)cc1
InChIInChI=1S/C23H40N2O2/c1-8-23(5,6)13-15-26-17-18-27-16-14-25(7)21-11-9-20(10-12-21)19-24-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+
InChIKeyLCRHPDOLUKOCQU-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 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline?
The IUPAC name of 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline (CID 71080855) is 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline.
What is the SMILES notation for 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline?
The canonical SMILES for 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline is CCC(C)(C)CCOCCOCCN(C)c1ccc(/C=N/C(C)(C)C)cc1.
What is the InChIKey of 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline?
The InChIKey is LCRHPDOLUKOCQU-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H40N2O2/c1-8-23(5,6)13-15-26-17-18-27-16-14-25(7)21-11-9-20(10-12-21)19-24-22(2,3)4/h9-12,19H,8,13-18H2,1-7H3/b24-19+.
What are the key properties of 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline?
4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline 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 4-(tert-butyliminomethyl)-N-[2-[2-(3,3-dimethylpentoxy)ethoxy]ethyl]-N-methylaniline is sourced from PubChem (CID 71080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).