N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine

C17H25NO — CID 69277163

IUPACN-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine
SMILESCCCCNCCC1CC=C2CC=C3OCCC3=C21
InChIInChI=1S/C17H25NO/c1-2-3-10-18-11-8-14-5-4-13-6-7-16-15(17(13)14)9-12-19-16/h4,7,14,18H,2-3,5-6,8-12H2,1H3
InChIKeyYDNWTQNFZZIWII-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine

N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine (PubChem CID 69277163) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine
PubChem CID69277163
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine
SMILESCCCCNCCC1CC=C2CC=C3OCCC3=C21
InChIInChI=1S/C17H25NO/c1-2-3-10-18-11-8-14-5-4-13-6-7-16-15(17(13)14)9-12-19-16/h4,7,14,18H,2-3,5-6,8-12H2,1H3
InChIKeyYDNWTQNFZZIWII-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.72
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-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine?
The IUPAC name of N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine (CID 69277163) is N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine?
The canonical SMILES for N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine is CCCCNCCC1CC=C2CC=C3OCCC3=C21.
What is the InChIKey of N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine?
The InChIKey is YDNWTQNFZZIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-3-10-18-11-8-14-5-4-13-6-7-16-15(17(13)14)9-12-19-16/h4,7,14,18H,2-3,5-6,8-12H2,1H3.
What are the key properties of N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine?
N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]butan-1-amine is sourced from PubChem (CID 69277163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).