2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine

C15H17N3O — CID 176540586

IUPAC2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N.Nc1ccccc1C=C=O
InChIInChI=1S/C8H7NO.C7H10N2/c9-8-4-2-1-3-7(8)5-6-10;1-5-6(8)3-2-4-7(5)9/h1-5H,9H2;2-4H,8-9H2,1H3
InChIKeyKTHIKDQSRMMBNX-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.27
Rot. Bonds1

About 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine

2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine (PubChem CID 176540586) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine
PubChem CID176540586
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1N.Nc1ccccc1C=C=O
InChIInChI=1S/C8H7NO.C7H10N2/c9-8-4-2-1-3-7(8)5-6-10;1-5-6(8)3-2-4-7(5)9/h1-5H,9H2;2-4H,8-9H2,1H3
InChIKeyKTHIKDQSRMMBNX-UHFFFAOYSA-N
XLogP2.27
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine 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 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine?
The IUPAC name of 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine (CID 176540586) is 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine.
What is the SMILES notation for 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine?
The canonical SMILES for 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine is Cc1c(N)cccc1N.Nc1ccccc1C=C=O.
What is the InChIKey of 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine?
The InChIKey is KTHIKDQSRMMBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C7H10N2/c9-8-4-2-1-3-7(8)5-6-10;1-5-6(8)3-2-4-7(5)9/h1-5H,9H2;2-4H,8-9H2,1H3.
What are the key properties of 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine?
2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine has a molecular weight of 255.32 g/mol, XLogP of 2.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)ethenone;2-methylbenzene-1,3-diamine is sourced from PubChem (CID 176540586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).