(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine

C19H25N3O3 — CID 128976636

IUPAC(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N3O3/c1-13(2)22-16(5-7-21-22)19-15(6-8-25-19)20-12-14-3-4-17-18(11-14)24-10-9-23-17/h3-5,7,11,13,15,19-20H,6,8-10,12H2,1-2H3/t15-,19-/m0/s1
InChIKeyGJSNQKJVWQXSRA-KXBFYZLASA-N
MW343.43 g/mol
LogP2.86
Rot. Bonds5

About (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine

(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine (PubChem CID 128976636) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine
PubChem CID128976636
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine
SMILESCC(C)n1nccc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H25N3O3/c1-13(2)22-16(5-7-21-22)19-15(6-8-25-19)20-12-14-3-4-17-18(11-14)24-10-9-23-17/h3-5,7,11,13,15,19-20H,6,8-10,12H2,1-2H3/t15-,19-/m0/s1
InChIKeyGJSNQKJVWQXSRA-KXBFYZLASA-N
XLogP2.86
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]acetamide
CID 128986317
(2S,3S)-2-(2-methylpyrazol-3-yl)-N-[(2-methylquinolin-6-yl)methyl]oxolan-3-amine
CID 154743177
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
(2S,3S)-2-(2-methylpyrazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]oxolan-3-amine
CID 128976609
6-methyl-2-[[(2S,3S)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-yl]amino]pyrimidine-4-carbonitrile
CID 128977002
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510824
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclohexyl]pyridazin-3-one
CID 126934402
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
CID 98790961

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine?
The IUPAC name of (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine (CID 128976636) is (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine.
What is the SMILES notation for (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine?
The canonical SMILES for (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine is CC(C)n1nccc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine?
The InChIKey is GJSNQKJVWQXSRA-KXBFYZLASA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)22-16(5-7-21-22)19-15(6-8-25-19)20-12-14-3-4-17-18(11-14)24-10-9-23-17/h3-5,7,11,13,15,19-20H,6,8-10,12H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine?
(2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine has a molecular weight of 343.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)oxolan-3-amine is sourced from PubChem (CID 128976636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).