2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline

C17H27N3O — CID 116522202

IUPAC2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1(C)CCC(CN2CCN(c3ccccc3N)CC2)O1
InChIInChI=1S/C17H27N3O/c1-17(2)8-7-14(21-17)13-19-9-11-20(12-10-19)16-6-4-3-5-15(16)18/h3-6,14H,7-13,18H2,1-2H3
InChIKeySTSBCYBGJUGMLB-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline

2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline (PubChem CID 116522202) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline
PubChem CID116522202
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1(C)CCC(CN2CCN(c3ccccc3N)CC2)O1
InChIInChI=1S/C17H27N3O/c1-17(2)8-7-14(21-17)13-19-9-11-20(12-10-19)16-6-4-3-5-15(16)18/h3-6,14H,7-13,18H2,1-2H3
InChIKeySTSBCYBGJUGMLB-UHFFFAOYSA-N
XLogP2.35
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline (CID 116522202) is 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline is CC1(C)CCC(CN2CCN(c3ccccc3N)CC2)O1.
What is the InChIKey of 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The InChIKey is STSBCYBGJUGMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2)8-7-14(21-17)13-19-9-11-20(12-10-19)16-6-4-3-5-15(16)18/h3-6,14H,7-13,18H2,1-2H3.
What are the key properties of 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline has a molecular weight of 289.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dimethyloxolan-2-yl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 116522202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).