1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine

C16H18ClN3 — CID 1473522

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine
SMILESClc1ccc(CN2CCN(c3ccccc3)CC2)cn1
InChIInChI=1S/C16H18ClN3/c17-16-7-6-14(12-18-16)13-19-8-10-20(11-9-19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyPTUJECVYMIOYMK-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.06
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine

1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine (PubChem CID 1473522) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine
PubChem CID1473522
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine
SMILESClc1ccc(CN2CCN(c3ccccc3)CC2)cn1
InChIInChI=1S/C16H18ClN3/c17-16-7-6-14(12-18-16)13-19-8-10-20(11-9-19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2
InChIKeyPTUJECVYMIOYMK-UHFFFAOYSA-N
XLogP3.06
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine (CID 1473522) is 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine is Clc1ccc(CN2CCN(c3ccccc3)CC2)cn1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine?
The InChIKey is PTUJECVYMIOYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-16-7-6-14(12-18-16)13-19-8-10-20(11-9-19)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine?
1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine has a molecular weight of 287.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 1473522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).