N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine

C33H55NO — CID 137414303

IUPACN-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCC)NCCc1coc2ccc(CC)cc12
InChIInChI=1S/C33H55NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(3)34-26-25-31-28-35-33-24-23-30(5-2)27-32(31)33/h23-24,27-28,34H,3-22,25-26H2,1-2H3
InChIKeyCKGIKJJQXPRQCI-UHFFFAOYSA-N
MW481.81 g/mol
LogP10.68
Rot. Bonds23

About N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine

N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine (PubChem CID 137414303) has the molecular formula C33H55NO and a molecular weight of 481.81 g/mol. Its IUPAC name is N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine.

Molecular Properties

Compound NameN-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine
PubChem CID137414303
Molecular FormulaC33H55NO
Molecular Weight481.81 g/mol
Exact Mass481.43
IUPAC NameN-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine
SMILESC=C(CCCCCCCCCCCCCCCCCCC)NCCc1coc2ccc(CC)cc12
InChIInChI=1S/C33H55NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(3)34-26-25-31-28-35-33-24-23-30(5-2)27-32(31)33/h23-24,27-28,34H,3-22,25-26H2,1-2H3
InChIKeyCKGIKJJQXPRQCI-UHFFFAOYSA-N
XLogP10.68
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.81
LogP ≤ 510.68
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 N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine?
The IUPAC name of N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine (CID 137414303) is N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine.
What is the SMILES notation for N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine?
The canonical SMILES for N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine is C=C(CCCCCCCCCCCCCCCCCCC)NCCc1coc2ccc(CC)cc12.
What is the InChIKey of N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine?
The InChIKey is CKGIKJJQXPRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(3)34-26-25-31-28-35-33-24-23-30(5-2)27-32(31)33/h23-24,27-28,34H,3-22,25-26H2,1-2H3.
What are the key properties of N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine?
N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine has a molecular weight of 481.81 g/mol, XLogP of 10.68, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethyl-1-benzofuran-3-yl)ethyl]henicos-1-en-2-amine is sourced from PubChem (CID 137414303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).