N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride

C12H18ClNO2 — CID 115587292

IUPACN-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
SMILESCC(C)CNc1cccc2c1OCCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)8-13-10-4-3-5-11-12(10)15-7-6-14-11;/h3-5,9,13H,6-8H2,1-2H3;1H
InChIKeyFUWLQZPPRPPVJA-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.95
Rot. Bonds3

About N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride

N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride (PubChem CID 115587292) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
PubChem CID115587292
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
SMILESCC(C)CNc1cccc2c1OCCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)8-13-10-4-3-5-11-12(10)15-7-6-14-11;/h3-5,9,13H,6-8H2,1-2H3;1H
InChIKeyFUWLQZPPRPPVJA-UHFFFAOYSA-N
XLogP2.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The IUPAC name of N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride (CID 115587292) is N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride.
What is the SMILES notation for N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The canonical SMILES for N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride is CC(C)CNc1cccc2c1OCCO2.Cl.
What is the InChIKey of N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The InChIKey is FUWLQZPPRPPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-9(2)8-13-10-4-3-5-11-12(10)15-7-6-14-11;/h3-5,9,13H,6-8H2,1-2H3;1H.
What are the key properties of N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride is sourced from PubChem (CID 115587292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).