1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol

C14H24N2O3S — CID 115964387

IUPAC1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CN(CC(C)C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H24N2O3S/c1-9(2)7-15(8-10(3)4)14-12(16(18)19)6-13(20-14)11(5)17/h6,9-11,17H,7-8H2,1-5H3
InChIKeyXGNQAPGTXNWIQJ-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.83
Rot. Bonds7

About 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964387) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID115964387
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CN(CC(C)C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H24N2O3S/c1-9(2)7-15(8-10(3)4)14-12(16(18)19)6-13(20-14)11(5)17/h6,9-11,17H,7-8H2,1-5H3
InChIKeyXGNQAPGTXNWIQJ-UHFFFAOYSA-N
XLogP3.83
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532

Frequently Asked Questions

What is the IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 115964387) is 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol is CC(C)CN(CC(C)C)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is XGNQAPGTXNWIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-9(2)7-15(8-10(3)4)14-12(16(18)19)6-13(20-14)11(5)17/h6,9-11,17H,7-8H2,1-5H3.
What are the key properties of 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 300.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).