4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride

C16H27Cl2IN2O — CID 18965719

IUPAC4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride
SMILESCc1cc(I)cc(CN(C)CCCN2CCCC2)c1O.Cl.Cl
InChIInChI=1S/C16H25IN2O.2ClH/c1-13-10-15(17)11-14(16(13)20)12-18(2)6-5-9-19-7-3-4-8-19;;/h10-11,20H,3-9,12H2,1-2H3;2*1H
InChIKeyXCELGJYMGCUGGA-UHFFFAOYSA-N
MW461.22 g/mol
LogP4.07
Rot. Bonds6

About 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride

4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride (PubChem CID 18965719) has the molecular formula C16H27Cl2IN2O and a molecular weight of 461.22 g/mol. Its IUPAC name is 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride
PubChem CID18965719
Molecular FormulaC16H27Cl2IN2O
Molecular Weight461.22 g/mol
Exact Mass460.05
IUPAC Name4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride
SMILESCc1cc(I)cc(CN(C)CCCN2CCCC2)c1O.Cl.Cl
InChIInChI=1S/C16H25IN2O.2ClH/c1-13-10-15(17)11-14(16(13)20)12-18(2)6-5-9-19-7-3-4-8-19;;/h10-11,20H,3-9,12H2,1-2H3;2*1H
InChIKeyXCELGJYMGCUGGA-UHFFFAOYSA-N
XLogP4.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride?
The IUPAC name of 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride (CID 18965719) is 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride.
What is the SMILES notation for 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride?
The canonical SMILES for 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride is Cc1cc(I)cc(CN(C)CCCN2CCCC2)c1O.Cl.Cl.
What is the InChIKey of 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride?
The InChIKey is XCELGJYMGCUGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25IN2O.2ClH/c1-13-10-15(17)11-14(16(13)20)12-18(2)6-5-9-19-7-3-4-8-19;;/h10-11,20H,3-9,12H2,1-2H3;2*1H.
What are the key properties of 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride?
4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride has a molecular weight of 461.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-methyl-6-[[methyl(3-pyrrolidin-1-ylpropyl)amino]methyl]phenol;dihydrochloride is sourced from PubChem (CID 18965719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).