2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine

C17H17ClN2O4 — CID 120684101

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H17ClN2O4/c18-14-9-12(10-16-17(14)24-8-7-23-16)5-6-19-11-13-3-1-2-4-15(13)20(21)22/h1-4,9-10,19H,5-8,11H2
InChIKeyIDSZSZYIWZVOGE-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.35
Rot. Bonds6

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine (PubChem CID 120684101) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine
PubChem CID120684101
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine
SMILESO=[N+]([O-])c1ccccc1CNCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H17ClN2O4/c18-14-9-12(10-16-17(14)24-8-7-23-16)5-6-19-11-13-3-1-2-4-15(13)20(21)22/h1-4,9-10,19H,5-8,11H2
InChIKeyIDSZSZYIWZVOGE-UHFFFAOYSA-N
XLogP3.35
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 119110351
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethyl]-2-methylpropanamide
CID 43217103
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine (CID 120684101) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine is O=[N+]([O-])c1ccccc1CNCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
The InChIKey is IDSZSZYIWZVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-14-9-12(10-16-17(14)24-8-7-23-16)5-6-19-11-13-3-1-2-4-15(13)20(21)22/h1-4,9-10,19H,5-8,11H2.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine has a molecular weight of 348.79 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 120684101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).