(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine

C13H21NO — CID 6603917

IUPAC(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine
SMILESCc1cccc(C)c1OC[C@@H](N)C(C)C
InChIInChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3/t12-/m1/s1
InChIKeyYONZEVQTIYSTAP-GFCCVEGCSA-N
MW207.32 g/mol
LogP2.67
Rot. Bonds4

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

(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine (PubChem CID 6603917) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine
PubChem CID6603917
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine
SMILESCc1cccc(C)c1OC[C@@H](N)C(C)C
InChIInChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3/t12-/m1/s1
InChIKeyYONZEVQTIYSTAP-GFCCVEGCSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine (CID 6603917) is (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine is Cc1cccc(C)c1OC[C@@H](N)C(C)C.
What is the InChIKey of (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine?
The InChIKey is YONZEVQTIYSTAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine?
(2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine is sourced from PubChem (CID 6603917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).