1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine

C13H22N2O2 — CID 55080860

IUPAC1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CNCC2COCCO2)c(C)n1C
InChIInChI=1S/C13H22N2O2/c1-10-6-12(11(2)15(10)3)7-14-8-13-9-16-4-5-17-13/h6,13-14H,4-5,7-9H2,1-3H3
InChIKeyGTJMDVJJZSOLFQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.15
Rot. Bonds4

About 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine

1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine (PubChem CID 55080860) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
PubChem CID55080860
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
SMILESCc1cc(CNCC2COCCO2)c(C)n1C
InChIInChI=1S/C13H22N2O2/c1-10-6-12(11(2)15(10)3)7-14-8-13-9-16-4-5-17-13/h6,13-14H,4-5,7-9H2,1-3H3
InChIKeyGTJMDVJJZSOLFQ-UHFFFAOYSA-N
XLogP1.15
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine (CID 55080860) is 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine is Cc1cc(CNCC2COCCO2)c(C)n1C.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine?
The InChIKey is GTJMDVJJZSOLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10-6-12(11(2)15(10)3)7-14-8-13-9-16-4-5-17-13/h6,13-14H,4-5,7-9H2,1-3H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine?
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine has a molecular weight of 238.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine is sourced from PubChem (CID 55080860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).