4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline

C18H27N — CID 142562615

IUPAC4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline
SMILESC=C(/C=C/C)Nc1ccc(CC)c(CCCCC)c1
InChIInChI=1S/C18H27N/c1-5-8-9-11-17-14-18(13-12-16(17)7-3)19-15(4)10-6-2/h6,10,12-14,19H,4-5,7-9,11H2,1-3H3/b10-6+
InChIKeyMRHRNCCOHFPYIL-UXBLZVDNSA-N
MW257.42 g/mol
LogP5.48
Rot. Bonds8

About 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline

4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline (PubChem CID 142562615) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline.

Molecular Properties

Compound Name4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline
PubChem CID142562615
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline
SMILESC=C(/C=C/C)Nc1ccc(CC)c(CCCCC)c1
InChIInChI=1S/C18H27N/c1-5-8-9-11-17-14-18(13-12-16(17)7-3)19-15(4)10-6-2/h6,10,12-14,19H,4-5,7-9,11H2,1-3H3/b10-6+
InChIKeyMRHRNCCOHFPYIL-UXBLZVDNSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline?
The IUPAC name of 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline (CID 142562615) is 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline.
What is the SMILES notation for 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline?
The canonical SMILES for 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline is C=C(/C=C/C)Nc1ccc(CC)c(CCCCC)c1.
What is the InChIKey of 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline?
The InChIKey is MRHRNCCOHFPYIL-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H27N/c1-5-8-9-11-17-14-18(13-12-16(17)7-3)19-15(4)10-6-2/h6,10,12-14,19H,4-5,7-9,11H2,1-3H3/b10-6+.
What are the key properties of 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline?
4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline has a molecular weight of 257.42 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(3E)-penta-1,3-dien-2-yl]-3-pentylaniline is sourced from PubChem (CID 142562615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).