4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine

C12H28N4O2 — CID 83011552

IUPAC4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine
SMILESCOC(CC(C)(CN)NN1CCN(C)CC1)OC
InChIInChI=1S/C12H28N4O2/c1-12(10-13,9-11(17-3)18-4)14-16-7-5-15(2)6-8-16/h11,14H,5-10,13H2,1-4H3
InChIKeyLEKFNLAROJCEKQ-UHFFFAOYSA-N
MW260.38 g/mol
LogP-0.54
Rot. Bonds7

About 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine

4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine (PubChem CID 83011552) has the molecular formula C12H28N4O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine
PubChem CID83011552
Molecular FormulaC12H28N4O2
Molecular Weight260.38 g/mol
Exact Mass260.22
IUPAC Name4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine
SMILESCOC(CC(C)(CN)NN1CCN(C)CC1)OC
InChIInChI=1S/C12H28N4O2/c1-12(10-13,9-11(17-3)18-4)14-16-7-5-15(2)6-8-16/h11,14H,5-10,13H2,1-4H3
InChIKeyLEKFNLAROJCEKQ-UHFFFAOYSA-N
XLogP-0.54
TPSA62.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine (CID 83011552) is 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine is COC(CC(C)(CN)NN1CCN(C)CC1)OC.
What is the InChIKey of 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine?
The InChIKey is LEKFNLAROJCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O2/c1-12(10-13,9-11(17-3)18-4)14-16-7-5-15(2)6-8-16/h11,14H,5-10,13H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine?
4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine has a molecular weight of 260.38 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine is sourced from PubChem (CID 83011552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).