1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

C18H23N3O3 — CID 46986039

IUPAC1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CNCc2cc3c(cc2OC)OCCO3)c(C)n1
InChIInChI=1S/C18H23N3O3/c1-4-5-21-12-15(13(2)20-21)11-19-10-14-8-17-18(9-16(14)22-3)24-7-6-23-17/h4,8-9,12,19H,1,5-7,10-11H2,2-3H3
InChIKeyVNUFOYAMIJZNPJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.45
Rot. Bonds7

About 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (PubChem CID 46986039) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
PubChem CID46986039
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CNCc2cc3c(cc2OC)OCCO3)c(C)n1
InChIInChI=1S/C18H23N3O3/c1-4-5-21-12-15(13(2)20-21)11-19-10-14-8-17-18(9-16(14)22-3)24-7-6-23-17/h4,8-9,12,19H,1,5-7,10-11H2,2-3H3
InChIKeyVNUFOYAMIJZNPJ-UHFFFAOYSA-N
XLogP2.45
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]acetamide
CID 46992104
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
4-[[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]methyl]-1,3-thiazol-2-amine
CID 46994344
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46990128
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 46987984
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 46988170
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-prop-2-enoxyphenyl)methanamine
CID 115989461
(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (CID 46986039) is 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is C=CCn1cc(CNCc2cc3c(cc2OC)OCCO3)c(C)n1.
What is the InChIKey of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VNUFOYAMIJZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-5-21-12-15(13(2)20-21)11-19-10-14-8-17-18(9-16(14)22-3)24-7-6-23-17/h4,8-9,12,19H,1,5-7,10-11H2,2-3H3.
What are the key properties of 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine has a molecular weight of 329.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 46986039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).