3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid

C12H18N2O3 — CID 171814255

IUPAC3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid
SMILESCc1ccc(C(=O)CCN)c(N)c1C.O=CO
InChIInChI=1S/C11H16N2O.CH2O2/c1-7-3-4-9(10(14)5-6-12)11(13)8(7)2;2-1-3/h3-4H,5-6,12-13H2,1-2H3;1H,(H,2,3)
InChIKeyJARBIWQSNWVSLN-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.12
Rot. Bonds3

About 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid

3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid (PubChem CID 171814255) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid.

Molecular Properties

Compound Name3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid
PubChem CID171814255
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid
SMILESCc1ccc(C(=O)CCN)c(N)c1C.O=CO
InChIInChI=1S/C11H16N2O.CH2O2/c1-7-3-4-9(10(14)5-6-12)11(13)8(7)2;2-1-3/h3-4H,5-6,12-13H2,1-2H3;1H,(H,2,3)
InChIKeyJARBIWQSNWVSLN-UHFFFAOYSA-N
XLogP1.12
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid?
The IUPAC name of 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid (CID 171814255) is 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid.
What is the SMILES notation for 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid?
The canonical SMILES for 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid is Cc1ccc(C(=O)CCN)c(N)c1C.O=CO.
What is the InChIKey of 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid?
The InChIKey is JARBIWQSNWVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O.CH2O2/c1-7-3-4-9(10(14)5-6-12)11(13)8(7)2;2-1-3/h3-4H,5-6,12-13H2,1-2H3;1H,(H,2,3).
What are the key properties of 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid?
3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid has a molecular weight of 238.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-amino-3,4-dimethylphenyl)propan-1-one;formic acid is sourced from PubChem (CID 171814255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).