N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine

C18H25N3O — CID 50972894

IUPACN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
SMILESC=C(C)COc1ccccc1CNC(CC)c1ccnn1C
InChIInChI=1S/C18H25N3O/c1-5-16(17-10-11-20-21(17)4)19-12-15-8-6-7-9-18(15)22-13-14(2)3/h6-11,16,19H,2,5,12-13H2,1,3-4H3
InChIKeyFFTFLCDUFOCTCC-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.62
Rot. Bonds8

About N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine

N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine (PubChem CID 50972894) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
PubChem CID50972894
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC NameN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine
SMILESC=C(C)COc1ccccc1CNC(CC)c1ccnn1C
InChIInChI=1S/C18H25N3O/c1-5-16(17-10-11-20-21(17)4)19-12-15-8-6-7-9-18(15)22-13-14(2)3/h6-11,16,19H,2,5,12-13H2,1,3-4H3
InChIKeyFFTFLCDUFOCTCC-UHFFFAOYSA-N
XLogP3.62
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine (CID 50972894) is N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine is C=C(C)COc1ccccc1CNC(CC)c1ccnn1C.
What is the InChIKey of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
The InChIKey is FFTFLCDUFOCTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-5-16(17-10-11-20-21(17)4)19-12-15-8-6-7-9-18(15)22-13-14(2)3/h6-11,16,19H,2,5,12-13H2,1,3-4H3.
What are the key properties of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine?
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine has a molecular weight of 299.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-1-(2-methylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 50972894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).