1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C12H21N3O2 — CID 65197124

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1COCCO1
InChIInChI=1S/C12H21N3O2/c1-9(12-7-15(3)14-10(12)2)13-6-11-8-16-4-5-17-11/h7,9,11,13H,4-6,8H2,1-3H3
InChIKeyPPVGZAMTZYEDQX-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.79
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 65197124) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID65197124
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCc1nn(C)cc1C(C)NCC1COCCO1
InChIInChI=1S/C12H21N3O2/c1-9(12-7-15(3)14-10(12)2)13-6-11-8-16-4-5-17-11/h7,9,11,13H,4-6,8H2,1-3H3
InChIKeyPPVGZAMTZYEDQX-UHFFFAOYSA-N
XLogP0.79
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 65197077
N-(cyclobutylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65191855
N-(1,4-dioxan-2-ylmethyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757647
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
1-(1,3-dimethylpyrazol-4-yl)-N-(thian-2-ylmethyl)ethanamine
CID 80600445
1-(1,3-dimethylpyrazol-4-yl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 103778774
3-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]-2-methyloxolan-3-ol
CID 107270802
3-cyclopropyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115890681
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 113260327
3-[[1-(1,3-dimethylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 113262059
(2R)-1-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]propan-2-ol
CID 103906693

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 65197124) is 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is Cc1nn(C)cc1C(C)NCC1COCCO1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is PPVGZAMTZYEDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(12-7-15(3)14-10(12)2)13-6-11-8-16-4-5-17-11/h7,9,11,13H,4-6,8H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 239.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 65197124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).