1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine

C18H18ClNO — CID 66394858

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine (PubChem CID 66394858) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
• PubChem CID: 66394858
• Molecular Formula: C18H18ClNO
• Molecular Weight: 299.80 g/mol
• Exact Mass: 299.11
• IUPAC Name: 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
• SMILES: Clc1ccc2c(c1)CC(CNCC1Cc3ccccc31)O2
• InChI: InChI=1S/C18H18ClNO/c19-15-5-6-18-13(8-15)9-16(21-18)11-20-10-14-7-12-3-1-2-4-17(12)14/h1-6,8,14,16,20H,7,9-11H2
• InChIKey: NTFUWOBXDXQZIY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine?

The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine (CID 66394858) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine.

What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine?

The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine is Clc1ccc2c(c1)CC(CNCC1Cc3ccccc31)O2.

What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine?

The InChIKey is NTFUWOBXDXQZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c19-15-5-6-18-13(8-15)9-16(21-18)11-20-10-14-7-12-3-1-2-4-17(12)14/h1-6,8,14,16,20H,7,9-11H2.

What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine?

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine has a molecular weight of 299.80 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 66394858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).