4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

C13H24N2O2S — CID 79475548

IUPAC4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCOC(CC(CN)N(C)CCc1cccs1)OC
InChIInChI=1S/C13H24N2O2S/c1-15(7-6-12-5-4-8-18-12)11(10-14)9-13(16-2)17-3/h4-5,8,11,13H,6-7,9-10,14H2,1-3H3
InChIKeyOOUFVQXFVCDWED-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.56
Rot. Bonds9

About 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (PubChem CID 79475548) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
PubChem CID79475548
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCOC(CC(CN)N(C)CCc1cccs1)OC
InChIInChI=1S/C13H24N2O2S/c1-15(7-6-12-5-4-8-18-12)11(10-14)9-13(16-2)17-3/h4-5,8,11,13H,6-7,9-10,14H2,1-3H3
InChIKeyOOUFVQXFVCDWED-UHFFFAOYSA-N
XLogP1.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-N,3-dimethyl-2-N-(2-thiophen-2-ylethyl)hexane-1,2-diamine
CID 79476641
4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 66268814
2-N-ethyl-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
CID 66268420
N-methyl-1-(4-propan-2-ylphenyl)-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79472526
1-[2-(methoxymethyl)phenyl]-N-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79471274
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79471465
2,2-diethoxy-N-methyl-N-(2-thiophen-2-ylethyl)ethanamine
CID 79486334
N,N-dimethyl-2-thiophen-2-ylethanamine;hydrochloride
CID 19760547
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850
2-N-methyl-1-N-(2-methylpropyl)-2-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79494546
2-N-methyl-2-N-(2-thiophen-2-ylethyl)-1-N-(thiophen-2-ylmethyl)propane-1,2-diamine
CID 79494883
1-N-tert-butyl-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79494868

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (CID 79475548) is 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is COC(CC(CN)N(C)CCc1cccs1)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The InChIKey is OOUFVQXFVCDWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-15(7-6-12-5-4-8-18-12)11(10-14)9-13(16-2)17-3/h4-5,8,11,13H,6-7,9-10,14H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine has a molecular weight of 272.41 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is sourced from PubChem (CID 79475548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).