(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine

C18H28N2O3 — CID 97322387

IUPAC(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine
SMILESC[C@H](NC[C@H](C)N1CCOC[C@@H]1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H28N2O3/c1-13(20-6-7-21-12-14(20)2)11-19-15(3)16-4-5-17-18(10-16)23-9-8-22-17/h4-5,10,13-15,19H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyIUARLUTXGVFIRD-KKUMJFAQSA-N
MW320.43 g/mol
LogP2.22
Rot. Bonds5

About (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine

(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine (PubChem CID 97322387) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine
PubChem CID97322387
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine
SMILESC[C@H](NC[C@H](C)N1CCOC[C@@H]1C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H28N2O3/c1-13(20-6-7-21-12-14(20)2)11-19-15(3)16-4-5-17-18(10-16)23-9-8-22-17/h4-5,10,13-15,19H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyIUARLUTXGVFIRD-KKUMJFAQSA-N
XLogP2.22
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]propan-1-amine
CID 99849127
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110905094
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-methylbutan-1-ol
CID 66089700
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(4-fluorophenyl)ethanol
CID 42938180
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 103903089
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94028425
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine?
The IUPAC name of (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine (CID 97322387) is (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine?
The canonical SMILES for (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine is C[C@H](NC[C@H](C)N1CCOC[C@@H]1C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine?
The InChIKey is IUARLUTXGVFIRD-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13(20-6-7-21-12-14(20)2)11-19-15(3)16-4-5-17-18(10-16)23-9-8-22-17/h4-5,10,13-15,19H,6-9,11-12H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine?
(2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine has a molecular weight of 320.43 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3S)-3-methylmorpholin-4-yl]propan-1-amine is sourced from PubChem (CID 97322387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).