N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine

C16H17NO5 — CID 171920112

IUPACN-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine
SMILESCOc1ccc(Nc2cccc3c2OCO3)c(OC)c1OC
InChIInChI=1S/C16H17NO5/c1-18-12-8-7-11(15(19-2)16(12)20-3)17-10-5-4-6-13-14(10)22-9-21-13/h4-8,17H,9H2,1-3H3
InChIKeyCRRSINHQQZUVPI-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.18
Rot. Bonds5

About N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine

N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine (PubChem CID 171920112) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine.

Molecular Properties

Compound NameN-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine
PubChem CID171920112
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC NameN-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine
SMILESCOc1ccc(Nc2cccc3c2OCO3)c(OC)c1OC
InChIInChI=1S/C16H17NO5/c1-18-12-8-7-11(15(19-2)16(12)20-3)17-10-5-4-6-13-14(10)22-9-21-13/h4-8,17H,9H2,1-3H3
InChIKeyCRRSINHQQZUVPI-UHFFFAOYSA-N
XLogP3.18
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-3-methylphenyl)-1,3-benzodioxol-4-amine
CID 171920461
5-methoxy-N-(2,3,4-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-8-amine
CID 171920117
N-(1,3-benzodioxol-4-yl)-6-methoxyquinolin-4-amine
CID 154343278
N-methyl-1,3-benzodioxol-4-amine
CID 55252977
7-methoxy-N-(3,4,5-trimethoxyphenyl)-1,3-benzodioxol-4-amine
CID 171920024
3-tert-butyl-1-iodo-2,4-dimethoxybenzene;4-iodo-1,3-benzodioxole
CID 67836872
N-(cyclobutylmethyl)-1,3-benzodioxol-4-amine
CID 164539583
N-[2-(4-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 23258105
2-(1,3-benzodioxol-4-yl)-1,1-difluorohydrazine
CID 87397533
N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
N-(1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 10296738

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine?
The IUPAC name of N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine (CID 171920112) is N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine.
What is the SMILES notation for N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine?
The canonical SMILES for N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine is COc1ccc(Nc2cccc3c2OCO3)c(OC)c1OC.
What is the InChIKey of N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine?
The InChIKey is CRRSINHQQZUVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-18-12-8-7-11(15(19-2)16(12)20-3)17-10-5-4-6-13-14(10)22-9-21-13/h4-8,17H,9H2,1-3H3.
What are the key properties of N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine?
N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine has a molecular weight of 303.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4-trimethoxyphenyl)-1,3-benzodioxol-4-amine is sourced from PubChem (CID 171920112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).