[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium

C14H24NO4+ — CID 2104429

IUPAC[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
SMILESCC[NH2+]C[C@H](O)COCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H23NO4/c1-4-15-8-12(16)10-19-9-11-5-6-13(17-2)14(7-11)18-3/h5-7,12,15-16H,4,8-10H2,1-3H3/p+1/t12-/m0/s1
InChIKeyAVORDRCSIJEREN-LBPRGKRZSA-O
MW270.35 g/mol
LogP0.16
Rot. Bonds9

About [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium (PubChem CID 2104429) has the molecular formula C14H24NO4+ and a molecular weight of 270.35 g/mol. Its IUPAC name is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium.

Molecular Properties

Compound Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
PubChem CID2104429
Molecular FormulaC14H24NO4+
Molecular Weight270.35 g/mol
Exact Mass270.17
IUPAC Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
SMILESCC[NH2+]C[C@H](O)COCc1ccc(OC)c(OC)c1
InChIInChI=1S/C14H23NO4/c1-4-15-8-12(16)10-19-9-11-5-6-13(17-2)14(7-11)18-3/h5-7,12,15-16H,4,8-10H2,1-3H3/p+1/t12-/m0/s1
InChIKeyAVORDRCSIJEREN-LBPRGKRZSA-O
XLogP0.16
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
CID 7998251
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium
CID 7995659
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 7832322
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2082356
ethyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
CID 1039020

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium?
The IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium (CID 2104429) is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium.
What is the SMILES notation for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium?
The canonical SMILES for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium is CC[NH2+]C[C@H](O)COCc1ccc(OC)c(OC)c1.
What is the InChIKey of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium?
The InChIKey is AVORDRCSIJEREN-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H23NO4/c1-4-15-8-12(16)10-19-9-11-5-6-13(17-2)14(7-11)18-3/h5-7,12,15-16H,4,8-10H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium?
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium has a molecular weight of 270.35 g/mol, XLogP of 0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium is sourced from PubChem (CID 2104429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).