1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine

C16H25N3 — CID 135217005

IUPAC1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CC3CN(C)C3)CC2)cc1
InChIInChI=1S/C16H25N3/c1-14-3-5-16(6-4-14)19-9-7-18(8-10-19)13-15-11-17(2)12-15/h3-6,15H,7-13H2,1-2H3
InChIKeyQRHKGZNQZOULFW-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.68
Rot. Bonds3

About 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine

1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine (PubChem CID 135217005) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
PubChem CID135217005
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(CC3CN(C)C3)CC2)cc1
InChIInChI=1S/C16H25N3/c1-14-3-5-16(6-4-14)19-9-7-18(8-10-19)13-15-11-17(2)12-15/h3-6,15H,7-13H2,1-2H3
InChIKeyQRHKGZNQZOULFW-UHFFFAOYSA-N
XLogP1.68
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine (CID 135217005) is 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(CC3CN(C)C3)CC2)cc1.
What is the InChIKey of 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine?
The InChIKey is QRHKGZNQZOULFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-14-3-5-16(6-4-14)19-9-7-18(8-10-19)13-15-11-17(2)12-15/h3-6,15H,7-13H2,1-2H3.
What are the key properties of 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine?
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine has a molecular weight of 259.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 135217005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).