1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

C16H19N3O2 — CID 106936128

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=Cn1cc(CNC(C)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C16H19N3O2/c1-3-19-11-13(10-18-19)9-17-12(2)14-4-5-15-16(8-14)21-7-6-20-15/h3-5,8,10-12,17H,1,6-7,9H2,2H3
InChIKeyPFLHYJSTLQOIKR-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.61
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 106936128) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
PubChem CID106936128
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=Cn1cc(CNC(C)c2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C16H19N3O2/c1-3-19-11-13(10-18-19)9-17-12(2)14-4-5-15-16(8-14)21-7-6-20-15/h3-5,8,10-12,17H,1,6-7,9H2,2H3
InChIKeyPFLHYJSTLQOIKR-UHFFFAOYSA-N
XLogP2.61
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(1S)-N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 106937098
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
N-[(1-ethenylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 106936168
2-N-[(1-ethenylpyrazol-4-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 106937204
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethenoxypropan-1-amine
CID 43207293
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 31560309
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-cyclopropyl-N-[(1-ethenylpyrazol-4-yl)methyl]propan-2-amine
CID 106936896

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (CID 106936128) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is C=Cn1cc(CNC(C)c2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PFLHYJSTLQOIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-19-11-13(10-18-19)9-17-12(2)14-4-5-15-16(8-14)21-7-6-20-15/h3-5,8,10-12,17H,1,6-7,9H2,2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 285.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106936128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).