[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium

C20H36NO4+ — CID 7995659

IUPAC[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium
SMILESCCCC[NH+](C[C@@H](O)COCc1ccc(OC)c(OC)c1)[C@@H](C)CC
InChIInChI=1S/C20H35NO4/c1-6-8-11-21(16(3)7-2)13-18(22)15-25-14-17-9-10-19(23-4)20(12-17)24-5/h9-10,12,16,18,22H,6-8,11,13-15H2,1-5H3/p+1/t16-,18+/m0/s1
InChIKeyUJMAKCUGNCQJHF-FUHWJXTLSA-O
MW354.51 g/mol
LogP2.06
Rot. Bonds13

About [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium

[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium (PubChem CID 7995659) has the molecular formula C20H36NO4+ and a molecular weight of 354.51 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium
PubChem CID7995659
Molecular FormulaC20H36NO4+
Molecular Weight354.51 g/mol
Exact Mass354.26
IUPAC Name[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium
SMILESCCCC[NH+](C[C@@H](O)COCc1ccc(OC)c(OC)c1)[C@@H](C)CC
InChIInChI=1S/C20H35NO4/c1-6-8-11-21(16(3)7-2)13-18(22)15-25-14-17-9-10-19(23-4)20(12-17)24-5/h9-10,12,16,18,22H,6-8,11,13-15H2,1-5H3/p+1/t16-,18+/m0/s1
InChIKeyUJMAKCUGNCQJHF-FUHWJXTLSA-O
XLogP2.06
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium with MolForge

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Related Compounds

benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 7832322
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
(2R)-1-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 2082356
1-[(3,4-dimethoxyphenyl)methoxy]-3-[(4-fluorophenyl)methylamino]propan-2-ol
CID 4318167
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
CID 7998251
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7998819
butyl-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]-methylazanium chloride
CID 110184621

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium (CID 7995659) is [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium is CCCC[NH+](C[C@@H](O)COCc1ccc(OC)c(OC)c1)[C@@H](C)CC.
What is the InChIKey of [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium?
The InChIKey is UJMAKCUGNCQJHF-FUHWJXTLSA-O. The full InChI is InChI=1S/C20H35NO4/c1-6-8-11-21(16(3)7-2)13-18(22)15-25-14-17-9-10-19(23-4)20(12-17)24-5/h9-10,12,16,18,22H,6-8,11,13-15H2,1-5H3/p+1/t16-,18+/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium?
[(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium has a molecular weight of 354.51 g/mol, XLogP of 2.06, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-butyl-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]azanium is sourced from PubChem (CID 7995659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).