1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol

C13H20N2O3S — CID 112623363

IUPAC1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(CC2CC2)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-8(2)14(7-10-4-5-10)13-11(15(17)18)6-12(19-13)9(3)16/h6,8-10,16H,4-5,7H2,1-3H3
InChIKeyXJMUCEUPAZMQNC-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.33
Rot. Bonds6

About 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623363) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID112623363
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(CC2CC2)C(C)C)s1
InChIInChI=1S/C13H20N2O3S/c1-8(2)14(7-10-4-5-10)13-11(15(17)18)6-12(19-13)9(3)16/h6,8-10,16H,4-5,7H2,1-3H3
InChIKeyXJMUCEUPAZMQNC-UHFFFAOYSA-N
XLogP3.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.33
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

(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-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
(1R)-1-[4-[cyclopropylmethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 63372607
(1R)-1-[5-[methyl-(2-methyloxolan-3-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942086
(1R)-1-[5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942017

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol (CID 112623363) is 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(CC2CC2)C(C)C)s1.
What is the InChIKey of 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is XJMUCEUPAZMQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-8(2)14(7-10-4-5-10)13-11(15(17)18)6-12(19-13)9(3)16/h6,8-10,16H,4-5,7H2,1-3H3.
What are the key properties of 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 284.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).