4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine

C13H29N3O2 — CID 66270896

IUPAC4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
SMILESCOC(CC(CN)N(C)CC1CCN(C)C1)OC
InChIInChI=1S/C13H29N3O2/c1-15-6-5-11(9-15)10-16(2)12(8-14)7-13(17-3)18-4/h11-13H,5-10,14H2,1-4H3
InChIKeyTULMWJYJLKOFGF-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.21
Rot. Bonds8

About 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine

4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine (PubChem CID 66270896) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
PubChem CID66270896
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
SMILESCOC(CC(CN)N(C)CC1CCN(C)C1)OC
InChIInChI=1S/C13H29N3O2/c1-15-6-5-11(9-15)10-16(2)12(8-14)7-13(17-3)18-4/h11-13H,5-10,14H2,1-4H3
InChIKeyTULMWJYJLKOFGF-UHFFFAOYSA-N
XLogP0.21
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.21
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine (CID 66270896) is 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine is COC(CC(CN)N(C)CC1CCN(C)C1)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The InChIKey is TULMWJYJLKOFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-15-6-5-11(9-15)10-16(2)12(8-14)7-13(17-3)18-4/h11-13H,5-10,14H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
4,4-dimethoxy-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine has a molecular weight of 259.39 g/mol, XLogP of 0.21, 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-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 66270896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).