(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol

C19H23NO5 — CID 10904084

IUPAC(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol
SMILESCOc1cccc(CN(C)[C@H](CO)c2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C19H23NO5/c1-20(10-14-5-4-6-17(22-2)19(14)23-3)15(11-21)13-7-8-16-18(9-13)25-12-24-16/h4-9,15,21H,10-12H2,1-3H3/t15-/m1/s1
InChIKeySHKRZPMUGZFMTO-OAHLLOKOSA-N
MW345.40 g/mol
LogP2.60
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol

(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol (PubChem CID 10904084) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol
PubChem CID10904084
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol
SMILESCOc1cccc(CN(C)[C@H](CO)c2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C19H23NO5/c1-20(10-14-5-4-6-17(22-2)19(14)23-3)15(11-21)13-7-8-16-18(9-13)25-12-24-16/h4-9,15,21H,10-12H2,1-3H3/t15-/m1/s1
InChIKeySHKRZPMUGZFMTO-OAHLLOKOSA-N
XLogP2.60
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dimethoxyphenyl)propanoic acid
CID 83951389
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 93164630
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145
4-[1-(1,3-benzodioxol-5-yl)-4-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol
CID 54751785
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164620
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
6-[1-(2,3-dimethoxyphenyl)ethyl]-1,3-benzodioxol-5-ol
CID 167151970
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
CID 78118741
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 42456106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol (CID 10904084) is (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol is COc1cccc(CN(C)[C@H](CO)c2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol?
The InChIKey is SHKRZPMUGZFMTO-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO5/c1-20(10-14-5-4-6-17(22-2)19(14)23-3)15(11-21)13-7-8-16-18(9-13)25-12-24-16/h4-9,15,21H,10-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol?
(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol has a molecular weight of 345.40 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol is sourced from PubChem (CID 10904084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).