1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol

C14H22N2O3S — CID 115964452

IUPAC1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CCN(c1sc(C(C)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-7-15(11-4-5-11)14-12(16(18)19)8-13(20-14)10(3)17/h8-11,17H,4-7H2,1-3H3
InChIKeyZHKLQEQNNVWTKT-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.72
Rot. Bonds7

About 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964452) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID115964452
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(C)CCN(c1sc(C(C)O)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C14H22N2O3S/c1-9(2)6-7-15(11-4-5-11)14-12(16(18)19)8-13(20-14)10(3)17/h8-11,17H,4-7H2,1-3H3
InChIKeyZHKLQEQNNVWTKT-UHFFFAOYSA-N
XLogP3.72
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.72
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-[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-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
CID 102864189
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046
(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
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103941559

Frequently Asked Questions

What is the IUPAC name of 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 115964452) is 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol is CC(C)CCN(c1sc(C(C)O)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is ZHKLQEQNNVWTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)6-7-15(11-4-5-11)14-12(16(18)19)8-13(20-14)10(3)17/h8-11,17H,4-7H2,1-3H3.
What are the key properties of 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 298.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).