2,4-bis(4-methylpiperazin-1-yl)aniline

C16H27N5 — CID 645450

IUPAC2,4-bis(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3
InChIKeyKAJCFZUIUCDMNV-UHFFFAOYSA-N
MW289.43 g/mol
LogP0.77
Rot. Bonds2

About 2,4-bis(4-methylpiperazin-1-yl)aniline

2,4-bis(4-methylpiperazin-1-yl)aniline (PubChem CID 645450) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2,4-bis(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2,4-bis(4-methylpiperazin-1-yl)aniline
PubChem CID645450
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name2,4-bis(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1
InChIInChI=1S/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3
InChIKeyKAJCFZUIUCDMNV-UHFFFAOYSA-N
XLogP0.77
TPSA38.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-bis(4-methylpiperazin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 2,4-bis(4-methylpiperazin-1-yl)aniline (CID 645450) is 2,4-bis(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2,4-bis(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2,4-bis(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(N)c(N3CCN(C)CC3)c2)CC1.
What is the InChIKey of 2,4-bis(4-methylpiperazin-1-yl)aniline?
The InChIKey is KAJCFZUIUCDMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-18-5-9-20(10-6-18)14-3-4-15(17)16(13-14)21-11-7-19(2)8-12-21/h3-4,13H,5-12,17H2,1-2H3.
What are the key properties of 2,4-bis(4-methylpiperazin-1-yl)aniline?
2,4-bis(4-methylpiperazin-1-yl)aniline has a molecular weight of 289.43 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 645450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).