2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C11H21N3OS — CID 114877363

IUPAC2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCC(C)Cc1nnc(CNCCOC)s1
InChIInChI=1S/C11H21N3OS/c1-4-9(2)7-10-13-14-11(16-10)8-12-5-6-15-3/h9,12H,4-8H2,1-3H3
InChIKeyKLPKMJNCUMTBOI-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.86
Rot. Bonds8

About 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 114877363) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID114877363
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCC(C)Cc1nnc(CNCCOC)s1
InChIInChI=1S/C11H21N3OS/c1-4-9(2)7-10-13-14-11(16-10)8-12-5-6-15-3/h9,12H,4-8H2,1-3H3
InChIKeyKLPKMJNCUMTBOI-UHFFFAOYSA-N
XLogP1.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 114877355
2-methoxy-N-[[5-[(2-methylpropan-2-yl)oxymethyl]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 112605807
N-[2-[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 114877382
2-methoxy-N-[[5-(thian-4-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 83136195
2-methoxy-N-[(5-pyrimidin-5-yl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 102922976
N-[[5-(5-ethylfuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79084228
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
2-(3-chloropropyl)-5-(2-methylbutyl)-1,3,4-thiadiazole
CID 114877322
N-[[5-(4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 80620284
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79996523
N-(2-methoxyethyl)-3-[5-(propan-2-yloxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 112605790
3-(5-hexyl-1,3,4-thiadiazol-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114754218

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 114877363) is 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCC(C)Cc1nnc(CNCCOC)s1.
What is the InChIKey of 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is KLPKMJNCUMTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-4-9(2)7-10-13-14-11(16-10)8-12-5-6-15-3/h9,12H,4-8H2,1-3H3.
What are the key properties of 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 243.38 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(2-methylbutyl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 114877363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).