6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride

C18H21Cl2N3O3 — CID 70168550

IUPAC6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride
SMILESCC1Oc2ccc(CNCc3ccc4c(c3)OCO4)cc2N=C1N.Cl.Cl
InChIInChI=1S/C18H19N3O3.2ClH/c1-11-18(19)21-14-6-12(2-4-15(14)24-11)8-20-9-13-3-5-16-17(7-13)23-10-22-16;;/h2-7,11,20H,8-10H2,1H3,(H2,19,21);2*1H
InChIKeyLZBDOABMZUJHAL-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.32
Rot. Bonds4

About 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride

6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride (PubChem CID 70168550) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride.

Molecular Properties

Compound Name6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride
PubChem CID70168550
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride
SMILESCC1Oc2ccc(CNCc3ccc4c(c3)OCO4)cc2N=C1N.Cl.Cl
InChIInChI=1S/C18H19N3O3.2ClH/c1-11-18(19)21-14-6-12(2-4-15(14)24-11)8-20-9-13-3-5-16-17(7-13)23-10-22-16;;/h2-7,11,20H,8-10H2,1H3,(H2,19,21);2*1H
InChIKeyLZBDOABMZUJHAL-UHFFFAOYSA-N
XLogP3.32
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride with MolForge

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Related Compounds

6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine
CID 56982785
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927485
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride?
The IUPAC name of 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride (CID 70168550) is 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride.
What is the SMILES notation for 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride?
The canonical SMILES for 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride is CC1Oc2ccc(CNCc3ccc4c(c3)OCO4)cc2N=C1N.Cl.Cl.
What is the InChIKey of 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride?
The InChIKey is LZBDOABMZUJHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3.2ClH/c1-11-18(19)21-14-6-12(2-4-15(14)24-11)8-20-9-13-3-5-16-17(7-13)23-10-22-16;;/h2-7,11,20H,8-10H2,1H3,(H2,19,21);2*1H.
What are the key properties of 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride?
6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride has a molecular weight of 398.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methyl-2H-1,4-benzoxazin-3-amine;dihydrochloride is sourced from PubChem (CID 70168550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).