3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline

C22H31N — CID 88958372

IUPAC3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline
SMILESNc1cccc(CCCCCCCCC2C=CC3=C(CC3)C2)c1
InChIInChI=1S/C22H31N/c23-22-11-7-10-18(17-22)8-5-3-1-2-4-6-9-19-12-13-20-14-15-21(20)16-19/h7,10-13,17,19H,1-6,8-9,14-16,23H2
InChIKeyQXHHWDBMAPBYGP-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.21
Rot. Bonds9

About 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline

3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline (PubChem CID 88958372) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline.

Molecular Properties

Compound Name3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline
PubChem CID88958372
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline
SMILESNc1cccc(CCCCCCCCC2C=CC3=C(CC3)C2)c1
InChIInChI=1S/C22H31N/c23-22-11-7-10-18(17-22)8-5-3-1-2-4-6-9-19-12-13-20-14-15-21(20)16-19/h7,10-13,17,19H,1-6,8-9,14-16,23H2
InChIKeyQXHHWDBMAPBYGP-UHFFFAOYSA-N
XLogP6.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.21
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-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline?
The IUPAC name of 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline (CID 88958372) is 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline.
What is the SMILES notation for 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline?
The canonical SMILES for 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline is Nc1cccc(CCCCCCCCC2C=CC3=C(CC3)C2)c1.
What is the InChIKey of 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline?
The InChIKey is QXHHWDBMAPBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c23-22-11-7-10-18(17-22)8-5-3-1-2-4-6-9-19-12-13-20-14-15-21(20)16-19/h7,10-13,17,19H,1-6,8-9,14-16,23H2.
What are the key properties of 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline?
3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline has a molecular weight of 309.50 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-bicyclo[4.2.0]octa-1(6),4-dienyl)octyl]aniline is sourced from PubChem (CID 88958372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).