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

C16H21N3O2 — CID 102803457

IUPACN-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cn(C)nc1C
InChIInChI=1S/C16H21N3O2/c1-4-17-16(13-10-19(3)18-11(13)2)12-5-6-14-15(9-12)21-8-7-20-14/h5-6,9-10,16-17H,4,7-8H2,1-3H3
InChIKeyRUWJTYRJPGFSTC-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.20
Rot. Bonds4

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

N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 102803457) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID102803457
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cn(C)nc1C
InChIInChI=1S/C16H21N3O2/c1-4-17-16(13-10-19(3)18-11(13)2)12-5-6-14-15(9-12)21-8-7-20-14/h5-6,9-10,16-17H,4,7-8H2,1-3H3
InChIKeyRUWJTYRJPGFSTC-UHFFFAOYSA-N
XLogP2.20
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
N-[(1,3-dimethylpyrazol-4-yl)-(3-fluorophenyl)methyl]ethanamine
CID 102803011
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200228
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
N-[(1,3-dimethylpyrazol-4-yl)-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 102803589
N-[3,4-dihydro-2H-pyran-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102804682
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 103444524
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 62346595

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 102803457) is N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)c1cn(C)nc1C.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is RUWJTYRJPGFSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-17-16(13-10-19(3)18-11(13)2)12-5-6-14-15(9-12)21-8-7-20-14/h5-6,9-10,16-17H,4,7-8H2,1-3H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 102803457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).