3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine

C13H20N2O2S — CID 64742854

IUPAC3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
SMILESCC1CCC(NCc2csc([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C13H20N2O2S/c1-9-3-4-12(5-10(9)2)14-7-11-6-13(15(16)17)18-8-11/h6,8-10,12,14H,3-5,7H2,1-2H3
InChIKeyXYATZFKNFFDMML-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.57
Rot. Bonds4

About 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine

3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine (PubChem CID 64742854) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
PubChem CID64742854
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
SMILESCC1CCC(NCc2csc([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C13H20N2O2S/c1-9-3-4-12(5-10(9)2)14-7-11-6-13(15(16)17)18-8-11/h6,8-10,12,14H,3-5,7H2,1-2H3
InChIKeyXYATZFKNFFDMML-UHFFFAOYSA-N
XLogP3.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine 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

N-[(5-nitrothiophen-3-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 60811697
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
N-[(5-nitrothiophen-3-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711476
3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
CID 113253068
(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine
CID 99624768
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 60811691
[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
CID 62552003
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
3,4-dimethyl-N-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 64731806
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
N-[(4-iodophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 65478000

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine (CID 64742854) is 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine is CC1CCC(NCc2csc([N+](=O)[O-])c2)CC1C.
What is the InChIKey of 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine?
The InChIKey is XYATZFKNFFDMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-3-4-12(5-10(9)2)14-7-11-6-13(15(16)17)18-8-11/h6,8-10,12,14H,3-5,7H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine?
3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 268.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 64742854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).