N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride

C11H17ClN2O2S — CID 115680468

IUPACN-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
SMILESCC1(CNCc2csc([N+](=O)[O-])c2)CCC1.Cl
InChIInChI=1S/C11H16N2O2S.ClH/c1-11(3-2-4-11)8-12-6-9-5-10(13(14)15)16-7-9;/h5,7,12H,2-4,6,8H2,1H3;1H
InChIKeyRYRYLJLALQASTP-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.36
Rot. Bonds5

About N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride

N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride (PubChem CID 115680468) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
PubChem CID115680468
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC NameN-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
SMILESCC1(CNCc2csc([N+](=O)[O-])c2)CCC1.Cl
InChIInChI=1S/C11H16N2O2S.ClH/c1-11(3-2-4-11)8-12-6-9-5-10(13(14)15)16-7-9;/h5,7,12H,2-4,6,8H2,1H3;1H
InChIKeyRYRYLJLALQASTP-UHFFFAOYSA-N
XLogP3.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.36
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'}

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Related Compounds

N,N-dimethyl-1-[[(5-nitrothiophen-3-yl)methylamino]methyl]cyclobutan-1-amine
CID 105414456
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
1-[[(5-nitrothiophen-3-yl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110382
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
N-[(1-methylcyclohexyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103753070
[3-methyl-1-[(5-nitrothiophen-3-yl)methylamino]cyclohexyl]methanol
CID 62552003
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride?
The IUPAC name of N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride (CID 115680468) is N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride.
What is the SMILES notation for N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride?
The canonical SMILES for N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride is CC1(CNCc2csc([N+](=O)[O-])c2)CCC1.Cl.
What is the InChIKey of N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride?
The InChIKey is RYRYLJLALQASTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.ClH/c1-11(3-2-4-11)8-12-6-9-5-10(13(14)15)16-7-9;/h5,7,12H,2-4,6,8H2,1H3;1H.
What are the key properties of N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride?
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride has a molecular weight of 276.79 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 115680468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).