(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C21H36NO2+ — CID 7445822

IUPAC(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)C2CCC(C(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H35NO2/c1-21(2,3)17-8-10-18(11-9-17)22(4)14-13-16-7-12-19(23-5)20(15-16)24-6/h7,12,15,17-18H,8-11,13-14H2,1-6H3/p+1
InChIKeyPVAFDXYOJDQLEI-UHFFFAOYSA-O
MW334.52 g/mol
LogP3.37
Rot. Bonds6

About (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 7445822) has the molecular formula C21H36NO2+ and a molecular weight of 334.52 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID7445822
Molecular FormulaC21H36NO2+
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Name(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)C2CCC(C(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H35NO2/c1-21(2,3)17-8-10-18(11-9-17)22(4)14-13-16-7-12-19(23-5)20(15-16)24-6/h7,12,15,17-18H,8-11,13-14H2,1-6H3/p+1
InChIKeyPVAFDXYOJDQLEI-UHFFFAOYSA-O
XLogP3.37
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
2-(3,4-dimethoxyphenyl)ethyl-methyl-(naphthalen-1-ylmethyl)azanium
CID 2227478
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
1,2-dimethoxy-4-(3-nitropropyl)benzene
CID 25270254
2-(3,4-dimethoxyphenyl)ethyl-methyl-[[2-(trifluoromethyl)phenyl]methyl]azanium
CID 6962088
(2-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 7427771
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
1,2-dimethoxy-4-[4-(4-methylcyclohexyl)butyl]benzene
CID 59545688
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
N-(2-cyclopropyl-2-hydroxypropyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 52992765

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 7445822) is (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)C2CCC(C(C)(C)C)CC2)cc1OC.
What is the InChIKey of (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is PVAFDXYOJDQLEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H35NO2/c1-21(2,3)17-8-10-18(11-9-17)22(4)14-13-16-7-12-19(23-5)20(15-16)24-6/h7,12,15,17-18H,8-11,13-14H2,1-6H3/p+1.
What are the key properties of (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
(4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 334.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 7445822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).