1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine

C17H18ClNO — CID 114746573

IUPAC1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2cccc3c2OCC3)cc1Cl
InChIInChI=1S/C17H18ClNO/c1-11(19-2)14-7-6-13(10-16(14)18)15-5-3-4-12-8-9-20-17(12)15/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyHTCWHWJZOSRTLM-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.22
Rot. Bonds3

About 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine

1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine (PubChem CID 114746573) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine
PubChem CID114746573
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2cccc3c2OCC3)cc1Cl
InChIInChI=1S/C17H18ClNO/c1-11(19-2)14-7-6-13(10-16(14)18)15-5-3-4-12-8-9-20-17(12)15/h3-7,10-11,19H,8-9H2,1-2H3
InChIKeyHTCWHWJZOSRTLM-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine (CID 114746573) is 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(-c2cccc3c2OCC3)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine?
The InChIKey is HTCWHWJZOSRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-11(19-2)14-7-6-13(10-16(14)18)15-5-3-4-12-8-9-20-17(12)15/h3-7,10-11,19H,8-9H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine?
1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine has a molecular weight of 287.79 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,3-dihydro-1-benzofuran-7-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 114746573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).