2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

C14H19N3O2 — CID 60668857

IUPAC2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCOC(CNCc1cnn(-c2ccccc2)c1)OC
InChIInChI=1S/C14H19N3O2/c1-18-14(19-2)10-15-8-12-9-16-17(11-12)13-6-4-3-5-7-13/h3-7,9,11,14-15H,8,10H2,1-2H3
InChIKeyBECIUPNGAJSCMI-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.58
Rot. Bonds7

About 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine

2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 60668857) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
PubChem CID60668857
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
SMILESCOC(CNCc1cnn(-c2ccccc2)c1)OC
InChIInChI=1S/C14H19N3O2/c1-18-14(19-2)10-15-8-12-9-16-17(11-12)13-6-4-3-5-7-13/h3-7,9,11,14-15H,8,10H2,1-2H3
InChIKeyBECIUPNGAJSCMI-UHFFFAOYSA-N
XLogP1.58
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.58
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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Related Compounds

4-methyl-1-[(1-phenylpyrazol-4-yl)methylamino]pentan-2-ol
CID 103631647
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
2-butoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 61169682
N-[(1-phenylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)methanamine
CID 54896941
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771
N-[(4-methyl-3-pyridinyl)methyl]-1-(1-phenylpyrazol-4-yl)methanamine
CID 114954910
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 28681591
2-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]propan-1-amine
CID 60760084
2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 103702185
1-(5-chlorothiophen-2-yl)-2-[(1-phenylpyrazol-4-yl)methylamino]ethanol
CID 111469606
3-methylsulfinyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 115711557

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine (CID 60668857) is 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is COC(CNCc1cnn(-c2ccccc2)c1)OC.
What is the InChIKey of 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is BECIUPNGAJSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-18-14(19-2)10-15-8-12-9-16-17(11-12)13-6-4-3-5-7-13/h3-7,9,11,14-15H,8,10H2,1-2H3.
What are the key properties of 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine?
2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 261.32 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 60668857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).