N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine

C13H15Cl2NO — CID 81047832

IUPACN-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H15Cl2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyLSWBPVZZTOEGDN-UHFFFAOYSA-N
MW272.17 g/mol
LogP4.28
Rot. Bonds5

About N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine

N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine (PubChem CID 81047832) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine
PubChem CID81047832
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC NameN-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine
SMILESCCCNCCc1coc2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H15Cl2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3
InChIKeyLSWBPVZZTOEGDN-UHFFFAOYSA-N
XLogP4.28
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 54.28
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-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine (CID 81047832) is N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine is CCCNCCc1coc2c(Cl)c(Cl)ccc12.
What is the InChIKey of N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine?
The InChIKey is LSWBPVZZTOEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-2-6-16-7-5-9-8-17-13-10(9)3-4-11(14)12(13)15/h3-4,8,16H,2,5-7H2,1H3.
What are the key properties of N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine?
N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine has a molecular weight of 272.17 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dichloro-1-benzofuran-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81047832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).