1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine

C13H15N3O2S — CID 106749458

IUPAC1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1ccsc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H15N3O2S/c1-2-9-5-6-19-13(9)8-15-10-3-4-12(16(17)18)11(14)7-10/h3-7,15H,2,8,14H2,1H3
InChIKeyCZFDPIISRXCWBA-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.41
Rot. Bonds5

About 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749458) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749458
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCCc1ccsc1CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H15N3O2S/c1-2-9-5-6-19-13(9)8-15-10-3-4-12(16(17)18)11(14)7-10/h3-7,15H,2,8,14H2,1H3
InChIKeyCZFDPIISRXCWBA-UHFFFAOYSA-N
XLogP3.41
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749506
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749458) is 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine is CCc1ccsc1CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is CZFDPIISRXCWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-9-5-6-19-13(9)8-15-10-3-4-12(16(17)18)11(14)7-10/h3-7,15H,2,8,14H2,1H3.
What are the key properties of 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 277.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).