3-amino-1-(2,4,5-trimethylphenyl)propan-1-one

C12H17NO — CID 82281454

IUPAC3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCN)cc1C
InChIInChI=1S/C12H17NO/c1-8-6-10(3)11(7-9(8)2)12(14)4-5-13/h6-7H,4-5,13H2,1-3H3
InChIKeyGXXGZAQBLRDJBJ-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.14
Rot. Bonds3

About 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one

3-amino-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 82281454) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID82281454
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)CCN)cc1C
InChIInChI=1S/C12H17NO/c1-8-6-10(3)11(7-9(8)2)12(14)4-5-13/h6-7H,4-5,13H2,1-3H3
InChIKeyGXXGZAQBLRDJBJ-UHFFFAOYSA-N
XLogP2.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
3-amino-1-(4-fluoro-5-hydroxy-2-methylphenyl)propan-1-one
CID 84774234
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 116830773
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
3-amino-1-(2-bromo-3,5-dimethylphenyl)propan-1-one
CID 84805179
3-amino-1-(5-bromo-2-hydroxy-3-methylphenyl)propan-1-one
CID 117398348
3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117356323
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
3-amino-1-(2-chloro-3-methylphenyl)propan-1-one
CID 117287477
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one (CID 82281454) is 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)CCN)cc1C.
What is the InChIKey of 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is GXXGZAQBLRDJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-6-10(3)11(7-9(8)2)12(14)4-5-13/h6-7H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one?
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 191.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 82281454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).