3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine

C13H23N3O — CID 43771284

IUPAC3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESC=COCCCNCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H23N3O/c1-5-17-8-6-7-14-9-12-10-16(4)15-13(12)11(2)3/h5,10-11,14H,1,6-9H2,2-4H3
InChIKeyLTHGHPOWVNULQP-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.18
Rot. Bonds8

About 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine

3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 43771284) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID43771284
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
SMILESC=COCCCNCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H23N3O/c1-5-17-8-6-7-14-9-12-10-16(4)15-13(12)11(2)3/h5,10-11,14H,1,6-9H2,2-4H3
InChIKeyLTHGHPOWVNULQP-UHFFFAOYSA-N
XLogP2.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43770150
4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentan-1-amine
CID 54893522
N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888952
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]prop-2-en-1-amine
CID 43755432
methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate
CID 60782492
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353474
3-ethenoxy-N-[(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 60688989
3-methoxy-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 106187305
3-ethenoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43663684
N-[(1-methyl-3-pent-4-en-2-ylpyrazol-4-yl)methyl]ethanamine
CID 79485529

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine (CID 43771284) is 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine is C=COCCCNCc1cn(C)nc1C(C)C.
What is the InChIKey of 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is LTHGHPOWVNULQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-17-8-6-7-14-9-12-10-16(4)15-13(12)11(2)3/h5,10-11,14H,1,6-9H2,2-4H3.
What are the key properties of 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine?
3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 237.35 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 43771284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).