2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride

C13H22ClN — CID 2806687

IUPAC2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride
SMILESCc1c(C)c(C)c(CCN)c(C)c1C.Cl
InChIInChI=1S/C13H21N.ClH/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3;/h6-7,14H2,1-5H3;1H
InChIKeyGVHYIGXVXCKGAG-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.15
Rot. Bonds2

About 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride

2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride (PubChem CID 2806687) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride
PubChem CID2806687
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride
SMILESCc1c(C)c(C)c(CCN)c(C)c1C.Cl
InChIInChI=1S/C13H21N.ClH/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3;/h6-7,14H2,1-5H3;1H
InChIKeyGVHYIGXVXCKGAG-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride?
The IUPAC name of 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride (CID 2806687) is 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride is Cc1c(C)c(C)c(CCN)c(C)c1C.Cl.
What is the InChIKey of 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride?
The InChIKey is GVHYIGXVXCKGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3;/h6-7,14H2,1-5H3;1H.
What are the key properties of 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride?
2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride has a molecular weight of 227.78 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentamethylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 2806687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).