[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium

C13H22NO2+ — CID 23378141

IUPAC[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium
SMILESCOc1ccc(C([NH3+])CC(C)C)cc1OC
InChIInChI=1S/C13H21NO2/c1-9(2)7-11(14)10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9,11H,7,14H2,1-4H3/p+1
InChIKeyOQZRVXOBELFACE-UHFFFAOYSA-O
MW224.32 g/mol
LogP2.03
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium

[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium (PubChem CID 23378141) has the molecular formula C13H22NO2+ and a molecular weight of 224.32 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium
PubChem CID23378141
Molecular FormulaC13H22NO2+
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium
SMILESCOc1ccc(C([NH3+])CC(C)C)cc1OC
InChIInChI=1S/C13H21NO2/c1-9(2)7-11(14)10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9,11H,7,14H2,1-4H3/p+1
InChIKeyOQZRVXOBELFACE-UHFFFAOYSA-O
XLogP2.03
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(1R)-1-(3,4-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199339
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
[(S)-(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]azanium
CID 7183177
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
CID 71044038
1-(3,4-dimethoxyphenyl)-5-methylhexan-1-amine
CID 83162187

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium (CID 23378141) is [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium is COc1ccc(C([NH3+])CC(C)C)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium?
The InChIKey is OQZRVXOBELFACE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO2/c1-9(2)7-11(14)10-5-6-12(15-3)13(8-10)16-4/h5-6,8-9,11H,7,14H2,1-4H3/p+1.
What are the key properties of [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium?
[1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium has a molecular weight of 224.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-3-methylbutyl]azanium is sourced from PubChem (CID 23378141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).