2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine

C18H18N2O — CID 114522440

IUPAC2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1coc3ccccc13)CC2
InChIInChI=1S/C18H18N2O/c19-17-6-3-4-13-8-9-20(11-16(13)17)10-14-12-21-18-7-2-1-5-15(14)18/h1-7,12H,8-11,19H2
InChIKeyNUHYVXQRGAMWNM-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.57
Rot. Bonds2

About 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522440) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522440
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1coc3ccccc13)CC2
InChIInChI=1S/C18H18N2O/c19-17-6-3-4-13-8-9-20(11-16(13)17)10-14-12-21-18-7-2-1-5-15(14)18/h1-7,12H,8-11,19H2
InChIKeyNUHYVXQRGAMWNM-UHFFFAOYSA-N
XLogP3.57
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522440) is 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(Cc1coc3ccccc13)CC2.
What is the InChIKey of 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is NUHYVXQRGAMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-17-6-3-4-13-8-9-20(11-16(13)17)10-14-12-21-18-7-2-1-5-15(14)18/h1-7,12H,8-11,19H2.
What are the key properties of 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 278.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).