N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C15H16N2O4S — CID 71892726

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCN(Cc1csc([N+](=O)[O-])c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c1-2-16(8-12-6-15(17(18)19)22-9-12)7-11-3-4-13-14(5-11)21-10-20-13/h3-6,9H,2,7-8,10H2,1H3
InChIKeyULMRDSZFGJUZOL-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.41
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 71892726) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID71892726
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCCN(Cc1csc([N+](=O)[O-])c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O4S/c1-2-16(8-12-6-15(17(18)19)22-9-12)7-11-3-4-13-14(5-11)21-10-20-13/h3-6,9H,2,7-8,10H2,1H3
InChIKeyULMRDSZFGJUZOL-UHFFFAOYSA-N
XLogP3.41
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzenesulfonamide
CID 46595810
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 55625618
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 18095773
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
CID 134051274
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 55542053
4-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 24649082
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(3-nitrophenyl)methyl]urea
CID 86855236

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 71892726) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CCN(Cc1csc([N+](=O)[O-])c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is ULMRDSZFGJUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-2-16(8-12-6-15(17(18)19)22-9-12)7-11-3-4-13-14(5-11)21-10-20-13/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 320.37 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 71892726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).