1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine

C13H15N3O2S — CID 80775963

IUPAC1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cccc(NCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-2-14-11-6-3-7-12(13(11)16(17)18)15-9-10-5-4-8-19-10/h3-8,14-15H,2,9H2,1H3
InChIKeyMAJUOKISJKTMMR-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.70
Rot. Bonds6

About 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine

1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80775963) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
PubChem CID80775963
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
SMILESCCNc1cccc(NCc2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O2S/c1-2-14-11-6-3-7-12(13(11)16(17)18)15-9-10-5-4-8-19-10/h3-8,14-15H,2,9H2,1H3
InChIKeyMAJUOKISJKTMMR-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-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-2-nitro-3-(thiophen-2-ylmethoxy)aniline
CID 80872815
2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
CID 114270058
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80814125
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
5-nitro-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80771549
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
N-ethyl-4-nitro-3-(thiophen-2-ylmethylamino)benzamide
CID 82989813
1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine (CID 80775963) is 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is CCNc1cccc(NCc2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is MAJUOKISJKTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-14-11-6-3-7-12(13(11)16(17)18)15-9-10-5-4-8-19-10/h3-8,14-15H,2,9H2,1H3.
What are the key properties of 1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine?
1-N-ethyl-2-nitro-3-N-(thiophen-2-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-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80775963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).