4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine

C26H55NO2 — CID 87914119

IUPAC4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine
SMILESCC(CCOCCCCNCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H55NO2/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24,27H,9-22H2,1-8H3
InChIKeyZRDYGMNDCGPPSZ-UHFFFAOYSA-N
MW413.73 g/mol
LogP7.09
Rot. Bonds18

About 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine

4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine (PubChem CID 87914119) has the molecular formula C26H55NO2 and a molecular weight of 413.73 g/mol. Its IUPAC name is 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine.

Molecular Properties

Compound Name4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine
PubChem CID87914119
Molecular FormulaC26H55NO2
Molecular Weight413.73 g/mol
Exact Mass413.42
IUPAC Name4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine
SMILESCC(CCOCCCCNCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C26H55NO2/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24,27H,9-22H2,1-8H3
InChIKeyZRDYGMNDCGPPSZ-UHFFFAOYSA-N
XLogP7.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.73
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine with MolForge

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Related Compounds

3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
1-(3,5,5-trimethylhexoxy)undecane
CID 86724837
3,5,5-trimethyl-1-(2-propan-2-yloxyethoxy)hexane
CID 138626060
2-(3,5,5-trimethylhexoxy)ethanol
CID 54373855
2-[2-[2-(3,5,5-trimethylhexoxy)ethoxy]ethoxy]ethanol
CID 545734
1-ethoxy-3,5,5-trimethylhexane
CID 22002848
4-(3-aminopropoxy)-N-[3-(3-methylbutoxy)propyl]butan-1-amine
CID 57194554
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443
2,2,4,8,10,10-hexamethylundecane
CID 54023173
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
CID 141134456
N-(2-methoxyethyl)-4-(4-methylpentoxy)butan-1-amine
CID 62597263
3,5,5-trimethylhexyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121470332

Frequently Asked Questions

What is the IUPAC name of 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine?
The IUPAC name of 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine (CID 87914119) is 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine.
What is the SMILES notation for 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine?
The canonical SMILES for 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine is CC(CCOCCCCNCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine?
The InChIKey is ZRDYGMNDCGPPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO2/c1-23(21-25(3,4)5)13-19-28-17-11-9-15-27-16-10-12-18-29-20-14-24(2)22-26(6,7)8/h23-24,27H,9-22H2,1-8H3.
What are the key properties of 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine?
4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine has a molecular weight of 413.73 g/mol, XLogP of 7.09, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,5-trimethylhexoxy)-N-[4-(3,5,5-trimethylhexoxy)butyl]butan-1-amine is sourced from PubChem (CID 87914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).