3-ethyl-4-octadec-1-en-2-ylaniline

C26H45N — CID 89127120

IUPAC3-ethyl-4-octadec-1-en-2-ylaniline
SMILESC=C(CCCCCCCCCCCCCCCC)c1ccc(N)cc1CC
InChIInChI=1S/C26H45N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(3)26-21-20-25(27)22-24(26)5-2/h20-22H,3-19,27H2,1-2H3
InChIKeyFVRBRNCPLMWERJ-UHFFFAOYSA-N
MW371.65 g/mol
LogP8.72
Rot. Bonds17

About 3-ethyl-4-octadec-1-en-2-ylaniline

3-ethyl-4-octadec-1-en-2-ylaniline (PubChem CID 89127120) has the molecular formula C26H45N and a molecular weight of 371.65 g/mol. Its IUPAC name is 3-ethyl-4-octadec-1-en-2-ylaniline.

Molecular Properties

Compound Name3-ethyl-4-octadec-1-en-2-ylaniline
PubChem CID89127120
Molecular FormulaC26H45N
Molecular Weight371.65 g/mol
Exact Mass371.36
IUPAC Name3-ethyl-4-octadec-1-en-2-ylaniline
SMILESC=C(CCCCCCCCCCCCCCCC)c1ccc(N)cc1CC
InChIInChI=1S/C26H45N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(3)26-21-20-25(27)22-24(26)5-2/h20-22H,3-19,27H2,1-2H3
InChIKeyFVRBRNCPLMWERJ-UHFFFAOYSA-N
XLogP8.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.65
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-octadec-1-en-2-ylaniline?
The IUPAC name of 3-ethyl-4-octadec-1-en-2-ylaniline (CID 89127120) is 3-ethyl-4-octadec-1-en-2-ylaniline.
What is the SMILES notation for 3-ethyl-4-octadec-1-en-2-ylaniline?
The canonical SMILES for 3-ethyl-4-octadec-1-en-2-ylaniline is C=C(CCCCCCCCCCCCCCCC)c1ccc(N)cc1CC.
What is the InChIKey of 3-ethyl-4-octadec-1-en-2-ylaniline?
The InChIKey is FVRBRNCPLMWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(3)26-21-20-25(27)22-24(26)5-2/h20-22H,3-19,27H2,1-2H3.
What are the key properties of 3-ethyl-4-octadec-1-en-2-ylaniline?
3-ethyl-4-octadec-1-en-2-ylaniline has a molecular weight of 371.65 g/mol, XLogP of 8.72, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-octadec-1-en-2-ylaniline is sourced from PubChem (CID 89127120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).