N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H25N3O3 — CID 95778524

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNCc1cccc2c1OCO2
InChIInChI=1S/C19H25N3O3/c1-12-17(13(2)22(3)21-12)19-15(7-8-23-19)10-20-9-14-5-4-6-16-18(14)25-11-24-16/h4-6,15,19-20H,7-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyNBIXFIBLYVSCGQ-BEFAXECRSA-N
MW343.43 g/mol
LogP2.63
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 95778524) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID95778524
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNCc1cccc2c1OCO2
InChIInChI=1S/C19H25N3O3/c1-12-17(13(2)22(3)21-12)19-15(7-8-23-19)10-20-9-14-5-4-6-16-18(14)25-11-24-16/h4-6,15,19-20H,7-11H2,1-3H3/t15-,19+/m1/s1
InChIKeyNBIXFIBLYVSCGQ-BEFAXECRSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-indol-4-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510800
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009872
N-(thiophen-2-ylmethyl)-1-[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778537
N-(thiophen-2-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778536
[5-[[[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methylamino]methyl]furan-2-yl]methanol
CID 95778532
N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778546
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
(1R)-1-(4-chlorophenyl)-N-[[(2R,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methyl]ethanamine
CID 129461370
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 122235494
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 95778524) is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1CNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is NBIXFIBLYVSCGQ-BEFAXECRSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-12-17(13(2)22(3)21-12)19-15(7-8-23-19)10-20-9-14-5-4-6-16-18(14)25-11-24-16/h4-6,15,19-20H,7-11H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 343.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 95778524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).