3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline

C14H23N3O — CID 80725422

IUPAC3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)cc(N2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O/c1-11(2)18-14-9-12(15)8-13(10-14)17-6-4-16(3)5-7-17/h8-11H,4-7,15H2,1-3H3
InChIKeyJISVIHWKYQBMLA-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.81
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline

3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline (PubChem CID 80725422) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline
PubChem CID80725422
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(N)cc(N2CCN(C)CC2)c1
InChIInChI=1S/C14H23N3O/c1-11(2)18-14-9-12(15)8-13(10-14)17-6-4-16(3)5-7-17/h8-11H,4-7,15H2,1-3H3
InChIKeyJISVIHWKYQBMLA-UHFFFAOYSA-N
XLogP1.81
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.81
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-methylpiperazin-1-yl)-5-propan-2-yloxyaniline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline (CID 80725422) is 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline is CC(C)Oc1cc(N)cc(N2CCN(C)CC2)c1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline?
The InChIKey is JISVIHWKYQBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11(2)18-14-9-12(15)8-13(10-14)17-6-4-16(3)5-7-17/h8-11H,4-7,15H2,1-3H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline?
3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline has a molecular weight of 249.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-propan-2-yloxyaniline is sourced from PubChem (CID 80725422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).