1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one

C12H16INO — CID 116586957

IUPAC1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO/c1-9(8-14-2)12(15)7-10-3-5-11(13)6-4-10/h3-6,9,14H,7-8H2,1-2H3
InChIKeyVFTNQVZQRCPBJY-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.26
Rot. Bonds5

About 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one

1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one (PubChem CID 116586957) has the molecular formula C12H16INO and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
PubChem CID116586957
Molecular FormulaC12H16INO
Molecular Weight317.17 g/mol
Exact Mass317.03
IUPAC Name1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one
SMILESCNCC(C)C(=O)Cc1ccc(I)cc1
InChIInChI=1S/C12H16INO/c1-9(8-14-2)12(15)7-10-3-5-11(13)6-4-10/h3-6,9,14H,7-8H2,1-2H3
InChIKeyVFTNQVZQRCPBJY-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodophenyl)-3-methylhexan-2-one
CID 114974127
1-(3,5-dimethylphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586729
N-(4-iodophenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119672677
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104
3-ethoxy-1-(4-iodophenyl)butan-2-one
CID 58079389
1-(3-fluoro-4-methoxyphenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586735
N-[(2R)-4-hydroxy-2-methylbutyl]-2-(4-iodophenyl)acetamide
CID 100622638
3-methyl-4-(methylamino)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116586852
3-fluoro-1-(4-iodophenyl)-3-methylbutan-2-one
CID 126982059
3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
2-[(4-iodophenyl)methyl]-N,4-dimethylpentan-1-amine
CID 65477138
2-[(4-iodophenyl)methyl]-N-methylpentan-1-amine
CID 65488914

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one?
The IUPAC name of 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one (CID 116586957) is 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one is CNCC(C)C(=O)Cc1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one?
The InChIKey is VFTNQVZQRCPBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO/c1-9(8-14-2)12(15)7-10-3-5-11(13)6-4-10/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one?
1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one has a molecular weight of 317.17 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-methyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 116586957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).