[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium

C19H24NO4+ — CID 6935948

IUPAC[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+][C@H](C)[C@H]2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C19H23NO4/c1-13(19-12-23-16-6-4-5-7-17(16)24-19)20-11-14-8-9-15(21-2)10-18(14)22-3/h4-10,13,19-20H,11-12H2,1-3H3/p+1/t13-,19-/m1/s1
InChIKeyAWPDVLXZHUFYBN-BFUOFWGJSA-O
MW330.40 g/mol
LogP2.00
Rot. Bonds6

About [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium

[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium (PubChem CID 6935948) has the molecular formula C19H24NO4+ and a molecular weight of 330.40 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
PubChem CID6935948
Molecular FormulaC19H24NO4+
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+][C@H](C)[C@H]2COc3ccccc3O2)c(OC)c1
InChIInChI=1S/C19H23NO4/c1-13(19-12-23-16-6-4-5-7-17(16)24-19)20-11-14-8-9-15(21-2)10-18(14)22-3/h4-10,13,19-20H,11-12H2,1-3H3/p+1/t13-,19-/m1/s1
InChIKeyAWPDVLXZHUFYBN-BFUOFWGJSA-O
XLogP2.00
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium with MolForge

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Related Compounds

butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076056
N-[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2,4-dimethoxybenzamide
CID 1212099
(2,4-dimethoxyphenyl)methyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311637
(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
CID 4119921
[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
CID 7302162
N-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
CID 63378994
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 1114583
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2853703
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8023035

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium?
The IUPAC name of [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium (CID 6935948) is [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium.
What is the SMILES notation for [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium?
The canonical SMILES for [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium is COc1ccc(C[NH2+][C@H](C)[C@H]2COc3ccccc3O2)c(OC)c1.
What is the InChIKey of [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium?
The InChIKey is AWPDVLXZHUFYBN-BFUOFWGJSA-O. The full InChI is InChI=1S/C19H23NO4/c1-13(19-12-23-16-6-4-5-7-17(16)24-19)20-11-14-8-9-15(21-2)10-18(14)22-3/h4-10,13,19-20H,11-12H2,1-3H3/p+1/t13-,19-/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium?
[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium has a molecular weight of 330.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium is sourced from PubChem (CID 6935948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).