2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C13H20N2O3S — CID 62317461

IUPAC2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc(CNCCOC2CCCCC2)cs1
InChIInChI=1S/C13H20N2O3S/c16-15(17)13-8-11(10-19-13)9-14-6-7-18-12-4-2-1-3-5-12/h8,10,12,14H,1-7,9H2
InChIKeyMTIJRZNZTHEJSZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.10
Rot. Bonds7

About 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 62317461) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID62317461
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESO=[N+]([O-])c1cc(CNCCOC2CCCCC2)cs1
InChIInChI=1S/C13H20N2O3S/c16-15(17)13-8-11(10-19-13)9-14-6-7-18-12-4-2-1-3-5-12/h8,10,12,14H,1-7,9H2
InChIKeyMTIJRZNZTHEJSZ-UHFFFAOYSA-N
XLogP3.10
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine 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

2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
2-but-3-enoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103854499
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
2-cyclohexyloxy-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 115767735
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 62317461) is 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is O=[N+]([O-])c1cc(CNCCOC2CCCCC2)cs1.
What is the InChIKey of 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is MTIJRZNZTHEJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c16-15(17)13-8-11(10-19-13)9-14-6-7-18-12-4-2-1-3-5-12/h8,10,12,14H,1-7,9H2.
What are the key properties of 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 284.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 62317461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).