1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride

C20H26ClNO3 — CID 110185118

IUPAC1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
SMILESCOc1ccc(CCC[NH2+]C(C)Cc2ccc3c(c2)OCO3)cc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-15(12-17-7-10-19-20(13-17)24-14-23-19)21-11-3-4-16-5-8-18(22-2)9-6-16;/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;1H
InChIKeyJWUQZUVNVPQTJX-UHFFFAOYSA-N
MW363.89 g/mol
LogP-0.44
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride

1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride (PubChem CID 110185118) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
PubChem CID110185118
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Name1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
SMILESCOc1ccc(CCC[NH2+]C(C)Cc2ccc3c(c2)OCO3)cc1.[Cl-]
InChIInChI=1S/C20H25NO3.ClH/c1-15(12-17-7-10-19-20(13-17)24-14-23-19)21-11-3-4-16-5-8-18(22-2)9-6-16;/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;1H
InChIKeyJWUQZUVNVPQTJX-UHFFFAOYSA-N
XLogP-0.44
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride (CID 110185118) is 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride is COc1ccc(CCC[NH2+]C(C)Cc2ccc3c(c2)OCO3)cc1.[Cl-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride?
The InChIKey is JWUQZUVNVPQTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.ClH/c1-15(12-17-7-10-19-20(13-17)24-14-23-19)21-11-3-4-16-5-8-18(22-2)9-6-16;/h5-10,13,15,21H,3-4,11-12,14H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride?
1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride has a molecular weight of 363.89 g/mol, XLogP of -0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 110185118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).