3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride

C9H12ClNO3 — CID 18923890

IUPAC3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
SMILESCl.NCC1COc2ccc(O)cc2O1
InChIInChI=1S/C9H11NO3.ClH/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7;/h1-3,7,11H,4-5,10H2;1H
InChIKeyBCTZYBZYLUKIGF-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.91
Rot. Bonds1

About 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride

3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride (PubChem CID 18923890) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
PubChem CID18923890
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
SMILESCl.NCC1COc2ccc(O)cc2O1
InChIInChI=1S/C9H11NO3.ClH/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7;/h1-3,7,11H,4-5,10H2;1H
InChIKeyBCTZYBZYLUKIGF-UHFFFAOYSA-N
XLogP0.91
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride?
The IUPAC name of 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride (CID 18923890) is 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride is Cl.NCC1COc2ccc(O)cc2O1.
What is the InChIKey of 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride?
The InChIKey is BCTZYBZYLUKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7;/h1-3,7,11H,4-5,10H2;1H.
What are the key properties of 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride?
3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride is sourced from PubChem (CID 18923890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).