1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

C14H23N3O3S — CID 105415699

IUPAC1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)CC2(N(C)C)CCC2)s1
InChIInChI=1S/C14H23N3O3S/c1-10(18)12-8-11(17(19)20)13(21-12)16(4)9-14(15(2)3)6-5-7-14/h8,10,18H,5-7,9H2,1-4H3
InChIKeyRBWNNSJKODBQIM-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.63
Rot. Bonds6

About 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol

1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 105415699) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
PubChem CID105415699
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(N(C)CC2(N(C)C)CCC2)s1
InChIInChI=1S/C14H23N3O3S/c1-10(18)12-8-11(17(19)20)13(21-12)16(4)9-14(15(2)3)6-5-7-14/h8,10,18H,5-7,9H2,1-4H3
InChIKeyRBWNNSJKODBQIM-UHFFFAOYSA-N
XLogP2.63
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(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
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389
(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-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol (CID 105415699) is 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(N(C)CC2(N(C)C)CCC2)s1.
What is the InChIKey of 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is RBWNNSJKODBQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10(18)12-8-11(17(19)20)13(21-12)16(4)9-14(15(2)3)6-5-7-14/h8,10,18H,5-7,9H2,1-4H3.
What are the key properties of 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 313.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 105415699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).