1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone

C16H19N3O — CID 104612418

IUPAC1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
SMILESCC(=O)c1cc(Nc2ccc(N(C)C)cc2)ccc1N
InChIInChI=1S/C16H19N3O/c1-11(20)15-10-13(6-9-16(15)17)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,17H2,1-3H3
InChIKeyQZIYZXYZQPFOJW-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone

1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone (PubChem CID 104612418) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
PubChem CID104612418
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
SMILESCC(=O)c1cc(Nc2ccc(N(C)C)cc2)ccc1N
InChIInChI=1S/C16H19N3O/c1-11(20)15-10-13(6-9-16(15)17)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,17H2,1-3H3
InChIKeyQZIYZXYZQPFOJW-UHFFFAOYSA-N
XLogP3.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
1-[2-amino-5-(4-fluoro-3-methylanilino)phenyl]ethanone
CID 104612747
1-[2-amino-5-(2,3-dihydro-1H-inden-5-ylamino)phenyl]ethanone
CID 104612277
1-[2-amino-5-(3-chloro-4-fluoroanilino)phenyl]ethanone
CID 104612312
5-[4-(dimethylamino)anilino]-2-fluorobenzoic acid
CID 82536536
4-N-[4-(dimethylamino)phenyl]-2-methoxybenzene-1,4-diamine
CID 63669994
1-[2-amino-5-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanone
CID 113433012
4-amino-N-[4-[4-[[4-(dimethylamino)benzoyl]amino]anilino]phenyl]benzamide
CID 129035701
1-[2-amino-5-(2,5-difluoroanilino)phenyl]ethanone
CID 104612267
2-amino-4-bromo-N-[4-(dimethylamino)phenyl]benzamide
CID 79713794
2-amino-5-(4-bromoanilino)benzamide
CID 61306724
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone (CID 104612418) is 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone is CC(=O)c1cc(Nc2ccc(N(C)C)cc2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone?
The InChIKey is QZIYZXYZQPFOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11(20)15-10-13(6-9-16(15)17)18-12-4-7-14(8-5-12)19(2)3/h4-10,18H,17H2,1-3H3.
What are the key properties of 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone?
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone has a molecular weight of 269.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone is sourced from PubChem (CID 104612418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).