1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine

C22H27NO4 — CID 139348013

About 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine

1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine (PubChem CID 139348013) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine
• PubChem CID: 139348013
• Molecular Formula: C22H27NO4
• Molecular Weight: 369.46 g/mol
• Exact Mass: 369.19
• IUPAC Name: 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine
• SMILES: c1ccc(COc2ccc3c(c2)O[C@H](CNCC2CCOCC2)CO3)cc1
• InChI: InChI=1S/C22H27NO4/c1-2-4-18(5-3-1)15-25-19-6-7-21-22(12-19)27-20(16-26-21)14-23-13-17-8-10-24-11-9-17/h1-7,12,17,20,23H,8-11,13-16H2/t20-/m1/s1
• InChIKey: IRMZQWFHZVKJNZ-HXUWFJFHSA-N
• XLogP: 3.42
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine?

The IUPAC name of 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine (CID 139348013) is 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine.

What is the SMILES notation for 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine?

The canonical SMILES for 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine is c1ccc(COc2ccc3c(c2)O[C@H](CNCC2CCOCC2)CO3)cc1.

What is the InChIKey of 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine?

The InChIKey is IRMZQWFHZVKJNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-4-18(5-3-1)15-25-19-6-7-21-22(12-19)27-20(16-26-21)14-23-13-17-8-10-24-11-9-17/h1-7,12,17,20,23H,8-11,13-16H2/t20-/m1/s1.

What are the key properties of 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine?

1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine has a molecular weight of 369.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-4-yl)-N-[[(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanamine is sourced from PubChem (CID 139348013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).