1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride

C19H24ClNO5 — CID 24746960

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNCC1COc2ccccc2O1.Cl
InChIInChI=1S/C19H23NO5.ClH/c1-21-17-9-19(23-3)18(22-2)8-13(17)10-20-11-14-12-24-15-6-4-5-7-16(15)25-14;/h4-9,14,20H,10-12H2,1-3H3;1H
InChIKeyJHXGKUGYWIGUQR-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.06
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 24746960) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID24746960
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCOc1cc(OC)c(OC)cc1CNCC1COc2ccccc2O1.Cl
InChIInChI=1S/C19H23NO5.ClH/c1-21-17-9-19(23-3)18(22-2)8-13(17)10-20-11-14-12-24-15-6-4-5-7-16(15)25-14;/h4-9,14,20H,10-12H2,1-3H3;1H
InChIKeyJHXGKUGYWIGUQR-UHFFFAOYSA-N
XLogP3.06
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride (CID 24746960) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride is COc1cc(OC)c(OC)cc1CNCC1COc2ccccc2O1.Cl.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is JHXGKUGYWIGUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.ClH/c1-21-17-9-19(23-3)18(22-2)8-13(17)10-20-11-14-12-24-15-6-4-5-7-16(15)25-14;/h4-9,14,20H,10-12H2,1-3H3;1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 24746960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).