(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one

C13H19NO — CID 175812414

IUPAC(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
SMILESCc1cccc(C(=O)[C@@H](N)C(C)C)c1C
InChIInChI=1S/C13H19NO/c1-8(2)12(14)13(15)11-7-5-6-9(3)10(11)4/h5-8,12H,14H2,1-4H3/t12-/m0/s1
InChIKeyYIQPLRCGEPKILG-LBPRGKRZSA-N
MW205.30 g/mol
LogP2.47
Rot. Bonds3

About (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one

(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one (PubChem CID 175812414) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
PubChem CID175812414
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
SMILESCc1cccc(C(=O)[C@@H](N)C(C)C)c1C
InChIInChI=1S/C13H19NO/c1-8(2)12(14)13(15)11-7-5-6-9(3)10(11)4/h5-8,12H,14H2,1-4H3/t12-/m0/s1
InChIKeyYIQPLRCGEPKILG-LBPRGKRZSA-N
XLogP2.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,3-dimethylphenyl)-2-methyl-3-phenylpropan-1-one
CID 116598935
2-(aminomethyl)-1-(2,3-dimethylphenyl)pentan-1-one
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2-amino-1-(2,3-dimethylphenyl)-4-methoxybutan-1-one
CID 116567259
N-(1-aminopropan-2-yl)-N,2,3-trimethylbenzamide
CID 115737352
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823
1-(2,3-dimethylphenyl)-2-pyridin-2-ylpropan-1-one
CID 66448942
1-(2,3-dimethylphenyl)-2-methyl-3-(methylamino)propan-1-one
CID 116586829
2,3-dimethylbenzamide;ethane
CID 143389789
2-amino-1-(3-hydroxy-2-methylphenyl)propan-1-one
CID 83827997
2-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-1-one
CID 116549116
1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 137331652
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one (CID 175812414) is (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one is Cc1cccc(C(=O)[C@@H](N)C(C)C)c1C.
What is the InChIKey of (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one?
The InChIKey is YIQPLRCGEPKILG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO/c1-8(2)12(14)13(15)11-7-5-6-9(3)10(11)4/h5-8,12H,14H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one?
(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one has a molecular weight of 205.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 175812414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).