1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

C13H15N3O2S — CID 80828818

IUPAC1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCc2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h3-7,9,14-15H,2,8H2,1H3
InChIKeyCGLORVPKDUBBAQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.70
Rot. Bonds6

About 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine

1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (PubChem CID 80828818) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
PubChem CID80828818
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCc2ccsc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h3-7,9,14-15H,2,8H2,1H3
InChIKeyCGLORVPKDUBBAQ-UHFFFAOYSA-N
XLogP3.70
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
3-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 82862423
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
N-ethyl-2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-4-nitroaniline
CID 62183100
4-nitro-3-propan-2-yloxy-N-(thiophen-3-ylmethyl)aniline
CID 83012303
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine (CID 80828818) is 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is CCNc1cc(NCc2ccsc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
The InChIKey is CGLORVPKDUBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-14-11-5-12(7-13(6-11)16(17)18)15-8-10-3-4-19-9-10/h3-7,9,14-15H,2,8H2,1H3.
What are the key properties of 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine?
1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine has a molecular weight of 277.35 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80828818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).