2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine

C18H20N2O6 — CID 2054432

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-23-16-8-13(14(20(21)22)9-17(16)24-2)10-19-6-5-12-3-4-15-18(7-12)26-11-25-15/h3-4,7-9,19H,5-6,10-11H2,1-2H3
InChIKeyQSFYVLINSJJVSC-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.67
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine (PubChem CID 2054432) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
PubChem CID2054432
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
SMILESCOc1cc(CNCCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N2O6/c1-23-16-8-13(14(20(21)22)9-17(16)24-2)10-19-6-5-12-3-4-15-18(7-12)26-11-25-15/h3-4,7-9,19H,5-6,10-11H2,1-2H3
InChIKeyQSFYVLINSJJVSC-UHFFFAOYSA-N
XLogP2.67
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2250821
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propanamide
CID 109022589
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
CID 68917842
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 2563855
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine (CID 2054432) is 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine is COc1cc(CNCCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
The InChIKey is QSFYVLINSJJVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-23-16-8-13(14(20(21)22)9-17(16)24-2)10-19-6-5-12-3-4-15-18(7-12)26-11-25-15/h3-4,7-9,19H,5-6,10-11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine has a molecular weight of 360.37 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 2054432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).