3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C20H26ClNO3 — CID 110176552

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCCC1COc2ccccc2O1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21-13-7-10-17-14-23-18-11-5-6-12-19(18)24-17;/h2-6,8-9,11-12,15,17,20-22H,7,10,13-14H2,1H3;1H
InChIKeyFICBXKNUEBJQFL-UHFFFAOYSA-N
MW363.88 g/mol
LogP-0.70
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110176552) has the molecular formula C20H26ClNO3 and a molecular weight of 363.88 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110176552
Molecular FormulaC20H26ClNO3
Molecular Weight363.88 g/mol
Exact Mass363.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCC([NH2+]CCCC1COc2ccccc2O1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21-13-7-10-17-14-23-18-11-5-6-12-19(18)24-17;/h2-6,8-9,11-12,15,17,20-22H,7,10,13-14H2,1H3;1H
InChIKeyFICBXKNUEBJQFL-UHFFFAOYSA-N
XLogP-0.70
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.88
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxy-2-oxoacetate
CID 110185045
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076056
butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl]azanium
CID 7928894
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)propanoic acid
CID 43237423
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110176552) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CC([NH2+]CCCC1COc2ccccc2O1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is FICBXKNUEBJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-15(20(22)16-8-3-2-4-9-16)21-13-7-10-17-14-23-18-11-5-6-12-19(18)24-17;/h2-6,8-9,11-12,15,17,20-22H,7,10,13-14H2,1H3;1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 363.88 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)propyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110176552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).