(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

C₁₁H₁₆N₂O₂ — CID 66516964

About (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (PubChem CID 66516964) has the molecular formula C₁₁H₁₆N₂O₂ and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
• PubChem CID: 66516964
• Molecular Formula: C₁₁H₁₆N₂O₂
• Molecular Weight: 208.26 g/mol
• Exact Mass: 208.12
• IUPAC Name: (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
• SMILES: NC[C@@H](N)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C11H16N2O2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,12-13H2/t9-/m1/s1
• InChIKey: MJTWWBGMSNSCOW-SECBINFHSA-N
• XLogP: 0.81
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.26
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?

The IUPAC name of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine (CID 66516964) is (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine.

What is the SMILES notation for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?

The canonical SMILES for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is NC[C@@H](N)c1ccc2c(c1)OCCCO2.

What is the InChIKey of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?

The InChIKey is MJTWWBGMSNSCOW-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-7-9(13)8-2-3-10-11(6-8)15-5-1-4-14-10/h2-3,6,9H,1,4-5,7,12-13H2/t9-/m1/s1.

What are the key properties of (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine?

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine has a molecular weight of 208.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine is sourced from PubChem (CID 66516964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66516964 — identifiers, structure, computed properties (public domain)

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