3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline

C16H25N3O — CID 103134978

IUPAC3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1CCC(CN2CCN(c3cccc(N)c3)CC2)O1
InChIInChI=1S/C16H25N3O/c1-13-5-6-16(20-13)12-18-7-9-19(10-8-18)15-4-2-3-14(17)11-15/h2-4,11,13,16H,5-10,12,17H2,1H3
InChIKeyMIGRMOQCSLZBEG-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.96
Rot. Bonds3

About 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline

3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline (PubChem CID 103134978) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline
PubChem CID103134978
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline
SMILESCC1CCC(CN2CCN(c3cccc(N)c3)CC2)O1
InChIInChI=1S/C16H25N3O/c1-13-5-6-16(20-13)12-18-7-9-19(10-8-18)15-4-2-3-14(17)11-15/h2-4,11,13,16H,5-10,12,17H2,1H3
InChIKeyMIGRMOQCSLZBEG-UHFFFAOYSA-N
XLogP1.96
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.96
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 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline (CID 103134978) is 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline is CC1CCC(CN2CCN(c3cccc(N)c3)CC2)O1.
What is the InChIKey of 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
The InChIKey is MIGRMOQCSLZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-5-6-16(20-13)12-18-7-9-19(10-8-18)15-4-2-3-14(17)11-15/h2-4,11,13,16H,5-10,12,17H2,1H3.
What are the key properties of 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline?
3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline has a molecular weight of 275.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyloxolan-2-yl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 103134978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).