1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine

C11H18N2O3S — CID 65047245

IUPAC1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
SMILESCOCC(NCc1csc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C11H18N2O3S/c1-8(2)10(6-16-3)12-5-9-4-11(13(14)15)17-7-9/h4,7-8,10,12H,5-6H2,1-3H3
InChIKeyUZEPKLUDJAIHKF-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.42
Rot. Bonds7

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

1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine (PubChem CID 65047245) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
PubChem CID65047245
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
SMILESCOCC(NCc1csc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C11H18N2O3S/c1-8(2)10(6-16-3)12-5-9-4-11(13(14)15)17-7-9/h4,7-8,10,12H,5-6H2,1-3H3
InChIKeyUZEPKLUDJAIHKF-UHFFFAOYSA-N
XLogP2.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.42
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-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
1-N,1-N,4-trimethyl-2-N-[(5-nitrothiophen-3-yl)methyl]pentane-1,2-diamine
CID 60812466
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The IUPAC name of 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine (CID 65047245) is 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The canonical SMILES for 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine is COCC(NCc1csc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
The InChIKey is UZEPKLUDJAIHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8(2)10(6-16-3)12-5-9-4-11(13(14)15)17-7-9/h4,7-8,10,12H,5-6H2,1-3H3.
What are the key properties of 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine?
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine has a molecular weight of 258.34 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 65047245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).