2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol

C17H27I2N3O — CID 124863844

IUPAC2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
SMILESCC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1
InChIInChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyUTFHZDJOUFWUBK-MRXNPFEDSA-N
MW543.23 g/mol
LogP2.96
Rot. Bonds6

About 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol

2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol (PubChem CID 124863844) has the molecular formula C17H27I2N3O and a molecular weight of 543.23 g/mol. Its IUPAC name is 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
PubChem CID124863844
Molecular FormulaC17H27I2N3O
Molecular Weight543.23 g/mol
Exact Mass543.02
IUPAC Name2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
SMILESCC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1
InChIInChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1
InChIKeyUTFHZDJOUFWUBK-MRXNPFEDSA-N
XLogP2.96
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
3-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 60760102
2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
CID 119041348
3-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 62350137
3-methyl-N-[(3-methylfuran-2-yl)methyl]-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 115652029
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methyl-2-(4-methylpiperazin-1-yl)butan-1-amine
CID 119126653
4-[[[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]benzonitrile
CID 94193713
2-ethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]butan-1-amine
CID 60761134
4,6-dimethyl-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-2-amine
CID 60732106
3-methyl-N-[(1-propylpyrrol-3-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 66399253
3-methyl-2-(4-methylpiperazin-1-yl)-N-pentylbutan-1-amine
CID 61241600
N-[(2,3-dichlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43111449

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol (CID 124863844) is 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol is CC(C)[C@@H](CNCc1cc(I)cc(I)c1O)N1CCN(C)CC1.
What is the InChIKey of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
The InChIKey is UTFHZDJOUFWUBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27I2N3O/c1-12(2)16(22-6-4-21(3)5-7-22)11-20-10-13-8-14(18)9-15(19)17(13)23/h8-9,12,16,20,23H,4-7,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol?
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol has a molecular weight of 543.23 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol is sourced from PubChem (CID 124863844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).