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

C12H19N3O2S — CID 105414456

IUPACN,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
SMILESCN(C)C1(CNCc2csc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C12H19N3O2S/c1-14(2)12(4-3-5-12)9-13-7-10-6-11(15(16)17)18-8-10/h6,8,13H,3-5,7,9H2,1-2H3
InChIKeyXMZRFRUJZIZKIV-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.23
Rot. Bonds6

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

N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine (PubChem CID 105414456) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
PubChem CID105414456
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
SMILESCN(C)C1(CNCc2csc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C12H19N3O2S/c1-14(2)12(4-3-5-12)9-13-7-10-6-11(15(16)17)18-8-10/h6,8,13H,3-5,7,9H2,1-2H3
InChIKeyXMZRFRUJZIZKIV-UHFFFAOYSA-N
XLogP2.23
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.23
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-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110382
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
2-cyclohexyloxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 62317461
1-(1,1-dioxothiolan-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 81039269
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine?
The IUPAC name of N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine (CID 105414456) is N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine.
What is the SMILES notation for N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine?
The canonical SMILES for N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine is CN(C)C1(CNCc2csc([N+](=O)[O-])c2)CCC1.
What is the InChIKey of N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine?
The InChIKey is XMZRFRUJZIZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14(2)12(4-3-5-12)9-13-7-10-6-11(15(16)17)18-8-10/h6,8,13H,3-5,7,9H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine?
N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine is sourced from PubChem (CID 105414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).