[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium

C15H26NO+ — CID 86313247

IUPAC[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium
SMILESCC[C@@H](c1cccc(OC)c1)[C@@H](C)C[NH+](C)C
InChIInChI=1S/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/p+1/t12-,15+/m0/s1
InChIKeyJKVBTSJLQLSTHJ-SWLSCSKDSA-O
MW236.38 g/mol
LogP1.97
Rot. Bonds6

About [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium

[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium (PubChem CID 86313247) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium
PubChem CID86313247
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Name[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium
SMILESCC[C@@H](c1cccc(OC)c1)[C@@H](C)C[NH+](C)C
InChIInChI=1S/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/p+1/t12-,15+/m0/s1
InChIKeyJKVBTSJLQLSTHJ-SWLSCSKDSA-O
XLogP1.97
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
N,N-dibenzyl-3-(3-methoxyphenyl)-2-methylpentan-1-amine
CID 67306009
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
(2S,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentanamide
CID 58555143
N,N-diethyl-3-(3-methoxyphenyl)-2-methylpentanamide
CID 71250291
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
1-(3-bromohexan-2-yl)-3-methoxybenzene
CID 83051986
2-ethyl-3-(3-methoxyphenyl)hexan-1-amine
CID 142251064

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium?
The IUPAC name of [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium (CID 86313247) is [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium.
What is the SMILES notation for [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium?
The canonical SMILES for [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium is CC[C@@H](c1cccc(OC)c1)[C@@H](C)C[NH+](C)C.
What is the InChIKey of [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium?
The InChIKey is JKVBTSJLQLSTHJ-SWLSCSKDSA-O. The full InChI is InChI=1S/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/p+1/t12-,15+/m0/s1.
What are the key properties of [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium?
[(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium has a molecular weight of 236.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(3-methoxyphenyl)-2-methylpentyl]-dimethylazanium is sourced from PubChem (CID 86313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).