(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

C17H22N4O2 — CID 136716904

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CNc2ccnn2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O2/c1-12(14-2-3-15-16(8-14)23-7-6-22-15)18-9-13-10-19-17-4-5-20-21(17)11-13/h2-5,8,12-13,18-19H,6-7,9-11H2,1H3/t12-,13-/m0/s1
InChIKeyQQSUFEJPICUNOF-STQMWFEESA-N
MW314.39 g/mol
LogP2.05
Rot. Bonds4

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (PubChem CID 136716904) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
PubChem CID136716904
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CNc2ccnn2C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H22N4O2/c1-12(14-2-3-15-16(8-14)23-7-6-22-15)18-9-13-10-19-17-4-5-20-21(17)11-13/h2-5,8,12-13,18-19H,6-7,9-11H2,1H3/t12-,13-/m0/s1
InChIKeyQQSUFEJPICUNOF-STQMWFEESA-N
XLogP2.05
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine with MolForge

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Related Compounds

(1R)-1-(3-chloro-4-fluorophenyl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905535
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716126
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43195767
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]butan-1-ol
CID 106840592

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine (CID 136716904) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is C[C@H](NC[C@H]1CNc2ccnn2C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
The InChIKey is QQSUFEJPICUNOF-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12(14-2-3-15-16(8-14)23-7-6-22-15)18-9-13-10-19-17-4-5-20-21(17)11-13/h2-5,8,12-13,18-19H,6-7,9-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine has a molecular weight of 314.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine is sourced from PubChem (CID 136716904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).