2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine

C30H63NO4 — CID 87914102

IUPAC2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine
SMILESCC(CCOCCCCOCCNCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C30H63NO4/c1-27(25-29(3,4)5)13-21-32-17-9-11-19-34-23-15-31-16-24-35-20-12-10-18-33-22-14-28(2)26-30(6,7)8/h27-28,31H,9-26H2,1-8H3
InChIKeyYHECCYNCMGXSNA-UHFFFAOYSA-N
MW501.84 g/mol
LogP7.13
Rot. Bonds24

About 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine

2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine (PubChem CID 87914102) has the molecular formula C30H63NO4 and a molecular weight of 501.84 g/mol. Its IUPAC name is 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine
PubChem CID87914102
Molecular FormulaC30H63NO4
Molecular Weight501.84 g/mol
Exact Mass501.48
IUPAC Name2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine
SMILESCC(CCOCCCCOCCNCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C30H63NO4/c1-27(25-29(3,4)5)13-21-32-17-9-11-19-34-23-15-31-16-24-35-20-12-10-18-33-22-14-28(2)26-30(6,7)8/h27-28,31H,9-26H2,1-8H3
InChIKeyYHECCYNCMGXSNA-UHFFFAOYSA-N
XLogP7.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.84
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine?
The IUPAC name of 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine (CID 87914102) is 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine.
What is the SMILES notation for 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine?
The canonical SMILES for 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine is CC(CCOCCCCOCCNCCOCCCCOCCC(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine?
The InChIKey is YHECCYNCMGXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63NO4/c1-27(25-29(3,4)5)13-21-32-17-9-11-19-34-23-15-31-16-24-35-20-12-10-18-33-22-14-28(2)26-30(6,7)8/h27-28,31H,9-26H2,1-8H3.
What are the key properties of 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine?
2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine has a molecular weight of 501.84 g/mol, XLogP of 7.13, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5,5-trimethylhexoxy)butoxy]-N-[2-[4-(3,5,5-trimethylhexoxy)butoxy]ethyl]ethanamine is sourced from PubChem (CID 87914102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).