3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine

C12H18N2O3S — CID 113253068

IUPAC3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
SMILESCOC1CC(NCc2csc([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C12H18N2O3S/c1-12(2)9(5-10(12)17-3)13-6-8-4-11(14(15)16)18-7-8/h4,7,9-10,13H,5-6H2,1-3H3
InChIKeyCFXOJZYBTHRACR-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.56
Rot. Bonds5

About 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine

3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine (PubChem CID 113253068) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
PubChem CID113253068
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine
SMILESCOC1CC(NCc2csc([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C12H18N2O3S/c1-12(2)9(5-10(12)17-3)13-6-8-4-11(14(15)16)18-7-8/h4,7,9-10,13H,5-6H2,1-3H3
InChIKeyCFXOJZYBTHRACR-UHFFFAOYSA-N
XLogP2.56
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.56
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

N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103743234
3-methoxy-2,2-dimethyl-N-[(2-nitrophenyl)methyl]cyclobutan-1-amine
CID 103743244
3-methoxy-2,2-dimethyl-N-(thiophen-3-ylmethyl)cyclobutan-1-amine
CID 103743184
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182
N-[(5-nitrothiophen-3-yl)methyl]-2-propylcyclopropan-1-amine
CID 103711476
3,4-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclohexan-1-amine
CID 64742854
N-[(3-iodophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 114282912
3-[[(3-methoxy-2,2-dimethylcyclobutyl)amino]methyl]phenol
CID 103743260
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine (CID 113253068) is 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine is COC1CC(NCc2csc([N+](=O)[O-])c2)C1(C)C.
What is the InChIKey of 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is CFXOJZYBTHRACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2)9(5-10(12)17-3)13-6-8-4-11(14(15)16)18-7-8/h4,7,9-10,13H,5-6H2,1-3H3.
What are the key properties of 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine?
3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 270.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 113253068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).