3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine

C13H25N3O — CID 122166200

IUPAC3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCOCCCNCc1cnn(CC(C)C)c1
InChIInChI=1S/C13H25N3O/c1-4-17-7-5-6-14-8-13-9-15-16(11-13)10-12(2)3/h9,11-12,14H,4-8,10H2,1-3H3
InChIKeyCHHSQVULNDXESP-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.06
Rot. Bonds9

About 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine

3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 122166200) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID122166200
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCOCCCNCc1cnn(CC(C)C)c1
InChIInChI=1S/C13H25N3O/c1-4-17-7-5-6-14-8-13-9-15-16(11-13)10-12(2)3/h9,11-12,14H,4-8,10H2,1-3H3
InChIKeyCHHSQVULNDXESP-UHFFFAOYSA-N
XLogP2.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine;hydrochloride
CID 126966892
N',N'-diethyl-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propane-1,3-diamine
CID 122166208
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 43765327
N-[[1-(3-ethoxypropyl)pyrazol-4-yl]methyl]propan-2-amine
CID 65177937
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122167670
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781
3-methoxy-N-[(1-propylpyrazol-4-yl)methyl]propan-1-amine;hydrochloride
CID 126966218
N-[[1-(2-methylpentyl)pyrazol-4-yl]methyl]propan-1-amine
CID 62731753
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]heptan-1-amine;hydrochloride
CID 126967924
N-[(1-benzylpyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43392652
3-(2-methylpropoxy)-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 28681591
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 122166252

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine (CID 122166200) is 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine is CCOCCCNCc1cnn(CC(C)C)c1.
What is the InChIKey of 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is CHHSQVULNDXESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-17-7-5-6-14-8-13-9-15-16(11-13)10-12(2)3/h9,11-12,14H,4-8,10H2,1-3H3.
What are the key properties of 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine?
3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 122166200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).