1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride

C13H22ClNO — CID 21429267

IUPAC1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCc1cccc(C)c1OCC(N)C(C)C.Cl
InChIInChI=1S/C13H21NO.ClH/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H
InChIKeyKBHCAYJQLDMQHJ-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.09
Rot. Bonds4

About 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride

1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride (PubChem CID 21429267) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride
PubChem CID21429267
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride
SMILESCc1cccc(C)c1OCC(N)C(C)C.Cl
InChIInChI=1S/C13H21NO.ClH/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H
InChIKeyKBHCAYJQLDMQHJ-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride (CID 21429267) is 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride is Cc1cccc(C)c1OCC(N)C(C)C.Cl.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride?
The InChIKey is KBHCAYJQLDMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.ClH/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride?
1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride has a molecular weight of 243.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydrochloride is sourced from PubChem (CID 21429267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).