3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

C13H25N3O2 — CID 106104477

IUPAC3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1ccn(C)n1)OCC
InChIInChI=1S/C13H25N3O2/c1-4-17-13(18-5-2)7-10-14-9-6-12-8-11-16(3)15-12/h8,11,13-14H,4-7,9-10H2,1-3H3
InChIKeyJAMDCGFTMLRDEP-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.34
Rot. Bonds10

About 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine

3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (PubChem CID 106104477) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
PubChem CID106104477
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1ccn(C)n1)OCC
InChIInChI=1S/C13H25N3O2/c1-4-17-13(18-5-2)7-10-14-9-6-12-8-11-16(3)15-12/h8,11,13-14H,4-7,9-10H2,1-3H3
InChIKeyJAMDCGFTMLRDEP-UHFFFAOYSA-N
XLogP1.34
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
N-[2-(2-methylpropoxy)ethyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104550
N-[2-(2-ethoxyphenoxy)ethyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104724
N',N'-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]ethane-1,2-diamine
CID 106104819
4-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106104646
N-[2-(1-methylpyrazol-3-yl)ethyl]but-3-en-1-amine
CID 106104517
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
2,2-dimethyl-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 104626821
ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
CID 114144039
2-(1-methylpyrazol-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 104626899
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
CID 106104702
2-(1-methylpyrazol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 114143932

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine (CID 106104477) is 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is CCOC(CCNCCc1ccn(C)n1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
The InChIKey is JAMDCGFTMLRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-17-13(18-5-2)7-10-14-9-6-12-8-11-16(3)15-12/h8,11,13-14H,4-7,9-10H2,1-3H3.
What are the key properties of 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine?
3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine has a molecular weight of 255.36 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106104477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).