5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one

C24H32N4O2 — CID 158412418

IUPAC5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one
SMILESCC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C12H15N3O.C12H17NO/c1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14/h3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3
InChIKeyGZLZRGTYHCIJOT-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.08
Rot. Bonds9

About 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one

5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one (PubChem CID 158412418) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one
PubChem CID158412418
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one
SMILESCC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C12H15N3O.C12H17NO/c1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14/h3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3
InChIKeyGZLZRGTYHCIJOT-UHFFFAOYSA-N
XLogP6.08
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
CID 162117278
1-(1,2-diazidoethyl)-4-methylbenzene
CID 22555830
3-ethoxy-1-(4-methylphenyl)propan-1-amine
CID 115601658
disodium;amino(hydroxy)azanide;5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one;carbon dioxide;diethyl 2-(4-methylphenyl)cyclopropane-1,1-dicarboxylate;diethyl 2-[(4-methylphenyl)methylidene]propanedioate;ethyl butanoate;hydroxyazanide;methane;4-methylbenzaldehyde;2-(4-methylphenyl)cyclopropane-1,1-dicarboxylic acid;5-(4-methylphenyl)pyrrolidin-2-one
CID 159217576
(1S)-1-(4-methylphenyl)propan-1-amine
CID 7028357
2-azido-1-(4-methylphenyl)propan-1-one
CID 11458162
[4-(1-azido-2-fluoroethyl)phenyl] acetate
CID 150311781
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
(2S)-2-azido-2-[4-[(S)-azido(carboxy)methyl]phenyl]acetic acid
CID 54539704
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108
2-azido-2-fluoro-1-(4-methylphenyl)ethanone
CID 170553086
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one?
The IUPAC name of 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one (CID 158412418) is 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one.
What is the SMILES notation for 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one?
The canonical SMILES for 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one is CC(=O)CCC(N)c1ccc(C)cc1.CC(=O)CCC(N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one?
The InChIKey is GZLZRGTYHCIJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.C12H17NO/c1-9-3-6-11(7-4-9)12(14-15-13)8-5-10(2)16;1-9-3-6-11(7-4-9)12(13)8-5-10(2)14/h3-4,6-7,12H,5,8H2,1-2H3;3-4,6-7,12H,5,8,13H2,1-2H3.
What are the key properties of 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one?
5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one has a molecular weight of 408.55 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one is sourced from PubChem (CID 158412418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).