N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C15H19N3O3 — CID 47052724

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCOc1cc(CNCCc2cnn(C)c2)cc2c1OCO2
InChIInChI=1S/C15H19N3O3/c1-18-9-11(8-17-18)3-4-16-7-12-5-13(19-2)15-14(6-12)20-10-21-15/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyHXUZXMQLUFHVJT-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.49
Rot. Bonds6

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 47052724) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID47052724
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCOc1cc(CNCCc2cnn(C)c2)cc2c1OCO2
InChIInChI=1S/C15H19N3O3/c1-18-9-11(8-17-18)3-4-16-7-12-5-13(19-2)15-14(6-12)20-10-21-15/h5-6,8-9,16H,3-4,7,10H2,1-2H3
InChIKeyHXUZXMQLUFHVJT-UHFFFAOYSA-N
XLogP1.49
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 47052724) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is COc1cc(CNCCc2cnn(C)c2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is HXUZXMQLUFHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18-9-11(8-17-18)3-4-16-7-12-5-13(19-2)15-14(6-12)20-10-21-15/h5-6,8-9,16H,3-4,7,10H2,1-2H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 289.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 47052724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).