7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol

C11H15NO3 — CID 117298696

IUPAC7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
SMILESCC(N)c1ccc2c(c1O)OCCCO2
InChIInChI=1S/C11H15NO3/c1-7(12)8-3-4-9-11(10(8)13)15-6-2-5-14-9/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyYPDRXMHSNLBTNC-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.57
Rot. Bonds1

About 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol

7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol (PubChem CID 117298696) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol.

Molecular Properties

Compound Name7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
PubChem CID117298696
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
SMILESCC(N)c1ccc2c(c1O)OCCCO2
InChIInChI=1S/C11H15NO3/c1-7(12)8-3-4-9-11(10(8)13)15-6-2-5-14-9/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeyYPDRXMHSNLBTNC-UHFFFAOYSA-N
XLogP1.57
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117398310
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
6-[1-(1-aminoethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117342273
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The IUPAC name of 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol (CID 117298696) is 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol.
What is the SMILES notation for 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The canonical SMILES for 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol is CC(N)c1ccc2c(c1O)OCCCO2.
What is the InChIKey of 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The InChIKey is YPDRXMHSNLBTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(12)8-3-4-9-11(10(8)13)15-6-2-5-14-9/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol has a molecular weight of 209.24 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol is sourced from PubChem (CID 117298696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).