1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone

C13H21N3O — CID 104528251

IUPAC1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCCN(C)C)cc1N
InChIInChI=1S/C13H21N3O/c1-10(17)12-6-5-11(9-13(12)14)15-7-4-8-16(2)3/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyXEMPKJXRYFYYPH-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.84
Rot. Bonds6

About 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone

1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone (PubChem CID 104528251) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
PubChem CID104528251
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCCN(C)C)cc1N
InChIInChI=1S/C13H21N3O/c1-10(17)12-6-5-11(9-13(12)14)15-7-4-8-16(2)3/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyXEMPKJXRYFYYPH-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
1-[2-amino-4-[(4-hydroxy-2-methylbutyl)amino]phenyl]ethanone
CID 104528980
2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
CID 126636290
ethyl 2-(4-acetyl-3-aminoanilino)acetate
CID 104528454
1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
CID 104529163
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
2-amino-4-[4-(dimethylamino)butylamino]benzenesulfonamide
CID 79467510
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
1-[2-amino-4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]phenyl]ethanone
CID 104528581
4-(3-acetyl-4-aminoanilino)butanamide
CID 113432981

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone (CID 104528251) is 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone is CC(=O)c1ccc(NCCCN(C)C)cc1N.
What is the InChIKey of 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone?
The InChIKey is XEMPKJXRYFYYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(17)12-6-5-11(9-13(12)14)15-7-4-8-16(2)3/h5-6,9,15H,4,7-8,14H2,1-3H3.
What are the key properties of 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone?
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone is sourced from PubChem (CID 104528251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).