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

C16H21N3O2 — CID 80683784

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-12(17-6-5-13-10-18-19(2)11-13)14-3-4-15-16(9-14)21-8-7-20-15/h3-4,9-12,17H,5-8H2,1-2H3
InChIKeyOYONYORZNNTIEJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.08
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 80683784) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID80683784
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCC(NCCc1cnn(C)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-12(17-6-5-13-10-18-19(2)11-13)14-3-4-15-16(9-14)21-8-7-20-15/h3-4,9-12,17H,5-8H2,1-2H3
InChIKeyOYONYORZNNTIEJ-UHFFFAOYSA-N
XLogP2.08
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682865
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
1-(3-fluoro-4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682464
1-(4-iodophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80682809
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
1-(4-chloro-3-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 82994452
(1R)-1-(4-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001765
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
3-[3-[(1S)-1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 97230406
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 80683784) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is CC(NCCc1cnn(C)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is OYONYORZNNTIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(17-6-5-13-10-18-19(2)11-13)14-3-4-15-16(9-14)21-8-7-20-15/h3-4,9-12,17H,5-8H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.08, 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-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 80683784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).