N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine

C15H21NO — CID 81048608

IUPACN-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2cc(C)c(C)cc12
InChIInChI=1S/C15H21NO/c1-4-6-16-7-5-13-10-17-15-9-12(3)11(2)8-14(13)15/h8-10,16H,4-7H2,1-3H3
InChIKeyMNVWNSVJTJURIS-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.59
Rot. Bonds5

About N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine

N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine (PubChem CID 81048608) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine
PubChem CID81048608
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2cc(C)c(C)cc12
InChIInChI=1S/C15H21NO/c1-4-6-16-7-5-13-10-17-15-9-12(3)11(2)8-14(13)15/h8-10,16H,4-7H2,1-3H3
InChIKeyMNVWNSVJTJURIS-UHFFFAOYSA-N
XLogP3.59
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.59
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-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine (CID 81048608) is N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine is CCCNCCc1coc2cc(C)c(C)cc12.
What is the InChIKey of N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine?
The InChIKey is MNVWNSVJTJURIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-6-16-7-5-13-10-17-15-9-12(3)11(2)8-14(13)15/h8-10,16H,4-7H2,1-3H3.
What are the key properties of N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine?
N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine has a molecular weight of 231.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethyl-1-benzofuran-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81048608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).