[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium

C19H32NO4+ — CID 7998819

IUPAC[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
SMILESCOc1ccc(COC[C@@H](O)C[NH2+][C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H31NO4/c1-14-6-4-5-7-17(14)20-11-16(21)13-24-12-15-8-9-18(22-2)19(10-15)23-3/h8-10,14,16-17,20-21H,4-7,11-13H2,1-3H3/p+1/t14-,16-,17+/m0/s1
InChIKeySNFRWFGWZKWUJE-BHYGNILZSA-O
MW338.47 g/mol
LogP1.72
Rot. Bonds9

About [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium (PubChem CID 7998819) has the molecular formula C19H32NO4+ and a molecular weight of 338.47 g/mol. Its IUPAC name is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
PubChem CID7998819
Molecular FormulaC19H32NO4+
Molecular Weight338.47 g/mol
Exact Mass338.23
IUPAC Name[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium
SMILESCOc1ccc(COC[C@@H](O)C[NH2+][C@@H]2CCCC[C@@H]2C)cc1OC
InChIInChI=1S/C19H31NO4/c1-14-6-4-5-7-17(14)20-11-16(21)13-24-12-15-8-9-18(22-2)19(10-15)23-3/h8-10,14,16-17,20-21H,4-7,11-13H2,1-3H3/p+1/t14-,16-,17+/m0/s1
InChIKeySNFRWFGWZKWUJE-BHYGNILZSA-O
XLogP1.72
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium with MolForge

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Related Compounds

[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-ethylazanium
CID 2104429
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
(4-methoxy-3-methylphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 7071650
(4-methoxy-3-methylphenyl)methyl-[(1S,2S)-2-methylcyclohexyl]azanium
CID 7071651
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-(pyridin-3-ylmethyl)azanium
CID 7998251
1-[(2R)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537339
1-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 2537341
1-[(3,4-dimethoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 67253770
(3-chloro-4-methoxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2237741
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
(2S)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97063818

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium?
The IUPAC name of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium (CID 7998819) is [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium.
What is the SMILES notation for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium?
The canonical SMILES for [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium is COc1ccc(COC[C@@H](O)C[NH2+][C@@H]2CCCC[C@@H]2C)cc1OC.
What is the InChIKey of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium?
The InChIKey is SNFRWFGWZKWUJE-BHYGNILZSA-O. The full InChI is InChI=1S/C19H31NO4/c1-14-6-4-5-7-17(14)20-11-16(21)13-24-12-15-8-9-18(22-2)19(10-15)23-3/h8-10,14,16-17,20-21H,4-7,11-13H2,1-3H3/p+1/t14-,16-,17+/m0/s1.
What are the key properties of [(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium?
[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-[(1R,2S)-2-methylcyclohexyl]azanium has a molecular weight of 338.47 g/mol, XLogP of 1.72, 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]-[(1R,2S)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 7998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).