2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C12H21N3O2 — CID 138809605

IUPAC2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCN(CCC1COCCO1)Cc1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-14(8-11-7-13-15(2)9-11)4-3-12-10-16-5-6-17-12/h7,9,12H,3-6,8,10H2,1-2H3
InChIKeyXCNDZMYVAYASFH-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.66
Rot. Bonds5

About 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 138809605) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID138809605
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCN(CCC1COCCO1)Cc1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-14(8-11-7-13-15(2)9-11)4-3-12-10-16-5-6-17-12/h7,9,12H,3-6,8,10H2,1-2H3
InChIKeyXCNDZMYVAYASFH-UHFFFAOYSA-N
XLogP0.66
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 80522098
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668
1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 61438748
N-[(1-methylpyrazol-4-yl)methyl]oxolan-3-amine
CID 63335876
N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-N-propylethane-1,2-diamine
CID 61441962
N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylethane-1,2-diamine
CID 61442014
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
1-(1,4-dioxan-2-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 65352255
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
tert-butyl N-[3-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]cyclobutyl]carbamate
CID 166399033
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 138809605) is 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CN(CCC1COCCO1)Cc1cnn(C)c1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is XCNDZMYVAYASFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-14(8-11-7-13-15(2)9-11)4-3-12-10-16-5-6-17-12/h7,9,12H,3-6,8,10H2,1-2H3.
What are the key properties of 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 239.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 138809605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).