4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine

C12H22N2O2S — CID 66269559

IUPAC4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
SMILESCOC(CC(CN)N(C)Cc1ccsc1)OC
InChIInChI=1S/C12H22N2O2S/c1-14(8-10-4-5-17-9-10)11(7-13)6-12(15-2)16-3/h4-5,9,11-12H,6-8,13H2,1-3H3
InChIKeyABDHONOPSCGETR-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.52
Rot. Bonds8

About 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine

4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine (PubChem CID 66269559) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
PubChem CID66269559
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
SMILESCOC(CC(CN)N(C)Cc1ccsc1)OC
InChIInChI=1S/C12H22N2O2S/c1-14(8-10-4-5-17-9-10)11(7-13)6-12(15-2)16-3/h4-5,9,11-12H,6-8,13H2,1-3H3
InChIKeyABDHONOPSCGETR-UHFFFAOYSA-N
XLogP1.52
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.52
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,4,4-trimethyl-2-N-(thiophen-3-ylmethyl)pentane-1,2-diamine
CID 62949476
2-N-methyl-4-methylsulfanyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 60811268
2-N-ethyl-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
CID 66268420
4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79475548
4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 66268814
1-(furan-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43528156
ethyl 2-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 64660856
3-amino-2-methoxy-N-methyl-N-(thiophen-3-ylmethyl)propanamide
CID 106111308
N-methyl-1-(4-propan-2-ylphenyl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43528085
methyl 2-methyl-3-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 79407741
3-methoxy-2-N-methyl-1-N-propyl-2-N-(thiophen-3-ylmethyl)propane-1,2-diamine
CID 103225664
1-(3,4-dimethylphenyl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 43753496

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine (CID 66269559) is 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine is COC(CC(CN)N(C)Cc1ccsc1)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine?
The InChIKey is ABDHONOPSCGETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-14(8-10-4-5-17-9-10)11(7-13)6-12(15-2)16-3/h4-5,9,11-12H,6-8,13H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine?
4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine has a molecular weight of 258.39 g/mol, XLogP of 1.52, 8 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-(thiophen-3-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 66269559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).