[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium

C17H20NO3+ — CID 7082120

IUPAC[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc([C@H](CC[NH3+])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-14-5-2-12(3-6-14)15(8-9-18)13-4-7-16-17(10-13)21-11-20-16/h2-7,10,15H,8-9,11,18H2,1H3/p+1/t15-/m0/s1
InChIKeyGLFPYQXFXMAJMD-HNNXBMFYSA-O
MW286.35 g/mol
LogP2.19
Rot. Bonds5

About [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium

[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium (PubChem CID 7082120) has the molecular formula C17H20NO3+ and a molecular weight of 286.35 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
PubChem CID7082120
Molecular FormulaC17H20NO3+
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
SMILESCOc1ccc([C@H](CC[NH3+])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-19-14-5-2-12(3-6-14)15(8-9-18)13-4-7-16-17(10-13)21-11-20-16/h2-7,10,15H,8-9,11,18H2,1H3/p+1/t15-/m0/s1
InChIKeyGLFPYQXFXMAJMD-HNNXBMFYSA-O
XLogP2.19
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
4-[1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 58955470
1,3-benzodioxol-5-yl-(2,5-dimethoxyphenyl)methanol
CID 61099714
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
CID 43561827

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium?
The IUPAC name of [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium (CID 7082120) is [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium.
What is the SMILES notation for [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium?
The canonical SMILES for [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium is COc1ccc([C@H](CC[NH3+])c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium?
The InChIKey is GLFPYQXFXMAJMD-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H19NO3/c1-19-14-5-2-12(3-6-14)15(8-9-18)13-4-7-16-17(10-13)21-11-20-16/h2-7,10,15H,8-9,11,18H2,1H3/p+1/t15-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium?
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium has a molecular weight of 286.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium is sourced from PubChem (CID 7082120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).