1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

C14H15ClN2O3S — CID 115964392

IUPAC1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C14H15ClN2O3S/c1-9(18)13-7-12(17(19)20)14(21-13)16(2)8-10-4-3-5-11(15)6-10/h3-7,9,18H,8H2,1-2H3
InChIKeyWBWXRPVMUHUNKK-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.00
Rot. Bonds5

About 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964392) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
PubChem CID115964392
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)Cc2cccc(Cl)c2)s1
InChIInChI=1S/C14H15ClN2O3S/c1-9(18)13-7-12(17(19)20)14(21-13)16(2)8-10-4-3-5-11(15)6-10/h3-7,9,18H,8H2,1-2H3
InChIKeyWBWXRPVMUHUNKK-UHFFFAOYSA-N
XLogP4.00
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.00
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-[methyl(pyridin-2-ylmethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964376
1-[5-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-nitrothiophen-2-yl]ethanol
CID 115964400
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (CID 115964392) is 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(C)Cc2cccc(Cl)c2)s1.
What is the InChIKey of 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is WBWXRPVMUHUNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-9(18)13-7-12(17(19)20)14(21-13)16(2)8-10-4-3-5-11(15)6-10/h3-7,9,18H,8H2,1-2H3.
What are the key properties of 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 326.81 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).