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

C19H23ClNO5- — CID 53351720

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
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/p-1
InChIKeyJHXGKUGYWIGUQR-UHFFFAOYSA-M
MW380.85 g/mol
LogP-0.35
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride (PubChem CID 53351720) has the molecular formula C19H23ClNO5- and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
PubChem CID53351720
Molecular FormulaC19H23ClNO5-
Molecular Weight380.85 g/mol
Exact Mass380.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride
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/p-1
InChIKeyJHXGKUGYWIGUQR-UHFFFAOYSA-M
XLogP-0.35
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47008140
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]methanamine;hydrochloride
CID 75365390
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115651371
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565

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 chloride?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride (CID 53351720) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride 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 chloride?
The InChIKey is JHXGKUGYWIGUQR-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine chloride has a molecular weight of 380.85 g/mol, XLogP of -0.35, 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 chloride is sourced from PubChem (CID 53351720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).