(3S)-1-(3-iodophenyl)-3-methylpiperazine

C11H15IN2 — CID 142093679

IUPAC(3S)-1-(3-iodophenyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cccc(I)c2)CCN1
InChIInChI=1S/C11H15IN2/c1-9-8-14(6-5-13-9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyVDURCNIVPAKKHK-VIFPVBQESA-N
MW302.16 g/mol
LogP2.09
Rot. Bonds1

About (3S)-1-(3-iodophenyl)-3-methylpiperazine

(3S)-1-(3-iodophenyl)-3-methylpiperazine (PubChem CID 142093679) has the molecular formula C11H15IN2 and a molecular weight of 302.16 g/mol. Its IUPAC name is (3S)-1-(3-iodophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(3-iodophenyl)-3-methylpiperazine
PubChem CID142093679
Molecular FormulaC11H15IN2
Molecular Weight302.16 g/mol
Exact Mass302.03
IUPAC Name(3S)-1-(3-iodophenyl)-3-methylpiperazine
SMILESC[C@H]1CN(c2cccc(I)c2)CCN1
InChIInChI=1S/C11H15IN2/c1-9-8-14(6-5-13-9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyVDURCNIVPAKKHK-VIFPVBQESA-N
XLogP2.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-iodophenyl)-3-methylpiperazine?
The IUPAC name of (3S)-1-(3-iodophenyl)-3-methylpiperazine (CID 142093679) is (3S)-1-(3-iodophenyl)-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(3-iodophenyl)-3-methylpiperazine?
The canonical SMILES for (3S)-1-(3-iodophenyl)-3-methylpiperazine is C[C@H]1CN(c2cccc(I)c2)CCN1.
What is the InChIKey of (3S)-1-(3-iodophenyl)-3-methylpiperazine?
The InChIKey is VDURCNIVPAKKHK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15IN2/c1-9-8-14(6-5-13-9)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(3-iodophenyl)-3-methylpiperazine?
(3S)-1-(3-iodophenyl)-3-methylpiperazine has a molecular weight of 302.16 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-iodophenyl)-3-methylpiperazine is sourced from PubChem (CID 142093679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).