2-ethyl-2-octadecoxyicosan-1-amine

C40H83NO — CID 174753080

IUPAC2-ethyl-2-octadecoxyicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CC)(CN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(6-3,39-41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39,41H2,1-3H3
InChIKeyBNCHLJKBIFUHIF-UHFFFAOYSA-N
MW594.11 g/mol
LogP14.02
Rot. Bonds37

About 2-ethyl-2-octadecoxyicosan-1-amine

2-ethyl-2-octadecoxyicosan-1-amine (PubChem CID 174753080) has the molecular formula C40H83NO and a molecular weight of 594.11 g/mol. Its IUPAC name is 2-ethyl-2-octadecoxyicosan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-octadecoxyicosan-1-amine
PubChem CID174753080
Molecular FormulaC40H83NO
Molecular Weight594.11 g/mol
Exact Mass593.65
IUPAC Name2-ethyl-2-octadecoxyicosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC(CC)(CN)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H83NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(6-3,39-41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39,41H2,1-3H3
InChIKeyBNCHLJKBIFUHIF-UHFFFAOYSA-N
XLogP14.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.11
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethyl-2-octadecoxyicosan-1-amine?
The IUPAC name of 2-ethyl-2-octadecoxyicosan-1-amine (CID 174753080) is 2-ethyl-2-octadecoxyicosan-1-amine.
What is the SMILES notation for 2-ethyl-2-octadecoxyicosan-1-amine?
The canonical SMILES for 2-ethyl-2-octadecoxyicosan-1-amine is CCCCCCCCCCCCCCCCCCOC(CC)(CN)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-ethyl-2-octadecoxyicosan-1-amine?
The InChIKey is BNCHLJKBIFUHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(6-3,39-41)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-39,41H2,1-3H3.
What are the key properties of 2-ethyl-2-octadecoxyicosan-1-amine?
2-ethyl-2-octadecoxyicosan-1-amine has a molecular weight of 594.11 g/mol, XLogP of 14.02, 37 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-octadecoxyicosan-1-amine is sourced from PubChem (CID 174753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).