2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium

C17H28NO3+ — CID 7377931

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
SMILESCOc1ccc(CC[NH2+][C@@H]2CCCC[C@H]2OC)cc1OC
InChIInChI=1S/C17H27NO3/c1-19-15-7-5-4-6-14(15)18-11-10-13-8-9-16(20-2)17(12-13)21-3/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3/p+1/t14-,15-/m1/s1
InChIKeyAGSMUKLNMPEAMR-HUUCEWRRSA-O
MW294.42 g/mol
LogP1.77
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium

2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium (PubChem CID 7377931) has the molecular formula C17H28NO3+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
PubChem CID7377931
Molecular FormulaC17H28NO3+
Molecular Weight294.42 g/mol
Exact Mass294.21
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium
SMILESCOc1ccc(CC[NH2+][C@@H]2CCCC[C@H]2OC)cc1OC
InChIInChI=1S/C17H27NO3/c1-19-15-7-5-4-6-14(15)18-11-10-13-8-9-16(20-2)17(12-13)21-3/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3/p+1/t14-,15-/m1/s1
InChIKeyAGSMUKLNMPEAMR-HUUCEWRRSA-O
XLogP1.77
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S)-2-methoxycyclohexyl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6944161
[(1S,2S)-2-methoxycyclohexyl]-(2-phenylethyl)azanium
CID 6944367
2-(3-fluorophenyl)ethyl-[(1S,2S)-2-methoxycyclohexyl]azanium
CID 6962801
2-(3,4-dimethoxyphenyl)ethyl-(1-methylpiperidin-1-ium-4-yl)azanium
CID 7021849
2-(2,4-dichlorophenyl)ethyl-(2-methoxycyclohexyl)azanium
CID 4743356
trans-(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexan-1-amine;hydrochloride
CID 68603153
1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidine
CID 16735227
[(1R,2R)-2-methoxycyclopentyl] 2-(3,4-dimethoxyphenyl)acetate
CID 96523533
(3,4-dimethoxyphenyl)methyl-[(1R,2R,3R)-2,3-dimethylcyclohexyl]azanium
CID 11920159
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxamide
CID 126658675
(1R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexane-1-carboxylic acid
CID 126658672
2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(dimethylamino)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7322635

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium (CID 7377931) is 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium is COc1ccc(CC[NH2+][C@@H]2CCCC[C@H]2OC)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium?
The InChIKey is AGSMUKLNMPEAMR-HUUCEWRRSA-O. The full InChI is InChI=1S/C17H27NO3/c1-19-15-7-5-4-6-14(15)18-11-10-13-8-9-16(20-2)17(12-13)21-3/h8-9,12,14-15,18H,4-7,10-11H2,1-3H3/p+1/t14-,15-/m1/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium?
2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium has a molecular weight of 294.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(1R,2R)-2-methoxycyclohexyl]azanium is sourced from PubChem (CID 7377931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).