(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride

C14H23Cl2IN2O — CID 170453950

IUPAC(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride
SMILESC[C@H]1CNCCN1CCCOc1cccc(I)c1.Cl.Cl
InChIInChI=1S/C14H21IN2O.2ClH/c1-12-11-16-6-8-17(12)7-3-9-18-14-5-2-4-13(15)10-14;;/h2,4-5,10,12,16H,3,6-9,11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyCIMQLDZQHFUQMC-LTCKWSDVSA-N
MW433.16 g/mol
LogP3.20
Rot. Bonds5

About (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride

(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride (PubChem CID 170453950) has the molecular formula C14H23Cl2IN2O and a molecular weight of 433.16 g/mol. Its IUPAC name is (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride
PubChem CID170453950
Molecular FormulaC14H23Cl2IN2O
Molecular Weight433.16 g/mol
Exact Mass432.02
IUPAC Name(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride
SMILESC[C@H]1CNCCN1CCCOc1cccc(I)c1.Cl.Cl
InChIInChI=1S/C14H21IN2O.2ClH/c1-12-11-16-6-8-17(12)7-3-9-18-14-5-2-4-13(15)10-14;;/h2,4-5,10,12,16H,3,6-9,11H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyCIMQLDZQHFUQMC-LTCKWSDVSA-N
XLogP3.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride?
The IUPAC name of (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride (CID 170453950) is (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride.
What is the SMILES notation for (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride?
The canonical SMILES for (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride is C[C@H]1CNCCN1CCCOc1cccc(I)c1.Cl.Cl.
What is the InChIKey of (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride?
The InChIKey is CIMQLDZQHFUQMC-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H21IN2O.2ClH/c1-12-11-16-6-8-17(12)7-3-9-18-14-5-2-4-13(15)10-14;;/h2,4-5,10,12,16H,3,6-9,11H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride?
(2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride has a molecular weight of 433.16 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3-iodophenoxy)propyl]-2-methylpiperazine;dihydrochloride is sourced from PubChem (CID 170453950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).