7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol

C9H10ClNO3 — CID 84681333

IUPAC7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C9H10ClNO3/c10-7-8(12)5(4-11)3-6-9(7)14-2-1-13-6/h3,12H,1-2,4,11H2
InChIKeyBZYAHTXSPSZWPP-UHFFFAOYSA-N
MW215.64 g/mol
LogP1.28
Rot. Bonds1

About 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol

7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 84681333) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID84681333
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESNCc1cc2c(c(Cl)c1O)OCCO2
InChIInChI=1S/C9H10ClNO3/c10-7-8(12)5(4-11)3-6-9(7)14-2-1-13-6/h3,12H,1-2,4,11H2
InChIKeyBZYAHTXSPSZWPP-UHFFFAOYSA-N
XLogP1.28
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.28
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

7-(2-aminooxyethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117366479
5-chloro-7-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117363634
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-chloro-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84671070
7-[1-(aminomethyl)cyclopentyl]-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456191
5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456203
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
4-(aminomethyl)-2-chloro-6-methylbenzene-1,3-diol
CID 84770587
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol (CID 84681333) is 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol is NCc1cc2c(c(Cl)c1O)OCCO2.
What is the InChIKey of 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is BZYAHTXSPSZWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c10-7-8(12)5(4-11)3-6-9(7)14-2-1-13-6/h3,12H,1-2,4,11H2.
What are the key properties of 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol?
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 215.64 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 84681333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).