N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine

C12H21N3O2 — CID 107386127

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(NCC1COC(C)(C)O1)c1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-9(10-5-14-15(4)7-10)13-6-11-8-16-12(2,3)17-11/h5,7,9,11,13H,6,8H2,1-4H3
InChIKeyDXCWJXNJYGDHBK-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.22
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 107386127) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
PubChem CID107386127
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine
SMILESCC(NCC1COC(C)(C)O1)c1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-9(10-5-14-15(4)7-10)13-6-11-8-16-12(2,3)17-11/h5,7,9,11,13H,6,8H2,1-4H3
InChIKeyDXCWJXNJYGDHBK-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine (CID 107386127) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine is CC(NCC1COC(C)(C)O1)c1cnn(C)c1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is DXCWJXNJYGDHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(10-5-14-15(4)7-10)13-6-11-8-16-12(2,3)17-11/h5,7,9,11,13H,6,8H2,1-4H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 239.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 107386127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).