3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

C13H14N2O4S — CID 784311

IUPAC3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1OC
InChIInChI=1S/C13H14N2O4S/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyDGURWVJVMCSDJH-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.29
Rot. Bonds6

About 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 784311) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID784311
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1OC
InChIInChI=1S/C13H14N2O4S/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyDGURWVJVMCSDJH-UHFFFAOYSA-N
XLogP3.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

(4-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783828
(3-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784339
N-(thien-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
CID 15945345
3-methoxy-N-[[5-[(3-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155537543
N-(3,4-dimethoxyphenyl)-N'-(2-thienylmethyl)thiourea
CID 971756
(2-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784128
N-((thiophen-2-yl)methyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 2534992
3,4-dimethoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 3783098
Cyto1F5
CID 2797199
N1-(3,4-dimethoxyphenyl)-N2-(1-(thiophen-2-yl)propan-2-yl)oxalamide
CID 45555254
3,4-dimethoxy-N-[(E)-1-methylsulfanyl-2-nitroethenyl]aniline
CID 135078947
N-[(5-ethylthiophen-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28542233

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 784311) is 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is COc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is DGURWVJVMCSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-11-5-3-9(7-12(11)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 294.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 784311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).