2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol

C15H22I2N2O — CID 119041326

IUPAC2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
SMILESOc1c(I)cc(I)cc1CNCCCN1CCCCC1
InChIInChI=1S/C15H22I2N2O/c16-13-9-12(15(20)14(17)10-13)11-18-5-4-8-19-6-2-1-3-7-19/h9-10,18,20H,1-8,11H2
InChIKeyVBDXQNORQSTNKZ-UHFFFAOYSA-N
MW500.16 g/mol
LogP3.57
Rot. Bonds6

About 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol

2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol (PubChem CID 119041326) has the molecular formula C15H22I2N2O and a molecular weight of 500.16 g/mol. Its IUPAC name is 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
PubChem CID119041326
Molecular FormulaC15H22I2N2O
Molecular Weight500.16 g/mol
Exact Mass499.98
IUPAC Name2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
SMILESOc1c(I)cc(I)cc1CNCCCN1CCCCC1
InChIInChI=1S/C15H22I2N2O/c16-13-9-12(15(20)14(17)10-13)11-18-5-4-8-19-6-2-1-3-7-19/h9-10,18,20H,1-8,11H2
InChIKeyVBDXQNORQSTNKZ-UHFFFAOYSA-N
XLogP3.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.16
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-ethylpiperazin-1-yl)propylamino]methyl]-4,6-diiodophenol
CID 119041348
1-[3-[(2-hydroxy-3,5-diiodophenyl)methylamino]propyl]piperidine-3-carboxamide
CID 123276398
4-methyl-2-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 55203597
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
2-fluoro-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 112606300
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
2-ethoxy-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 28657450
4-iodo-2-methyl-6-[(2-morpholin-4-ylethylamino)methyl]phenol
CID 45028510
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
2,4-diiodo-6-[[[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]amino]methyl]phenol
CID 124863844
N-[(2,3-dimethylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54941227

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol?
The IUPAC name of 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol (CID 119041326) is 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol.
What is the SMILES notation for 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol?
The canonical SMILES for 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol is Oc1c(I)cc(I)cc1CNCCCN1CCCCC1.
What is the InChIKey of 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol?
The InChIKey is VBDXQNORQSTNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22I2N2O/c16-13-9-12(15(20)14(17)10-13)11-18-5-4-8-19-6-2-1-3-7-19/h9-10,18,20H,1-8,11H2.
What are the key properties of 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol?
2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol has a molecular weight of 500.16 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol is sourced from PubChem (CID 119041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).