4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline

C15H24ClN3O — CID 82037680

IUPAC4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
SMILESCC(CCN1CCN(C)CC1)Oc1cc(Cl)ccc1N
InChIInChI=1S/C15H24ClN3O/c1-12(5-6-19-9-7-18(2)8-10-19)20-15-11-13(16)3-4-14(15)17/h3-4,11-12H,5-10,17H2,1-2H3
InChIKeyLKQIVOFENMWRMF-UHFFFAOYSA-N
MW297.83 g/mol
LogP2.33
Rot. Bonds5

About 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline

4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline (PubChem CID 82037680) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline.

Molecular Properties

Compound Name4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
PubChem CID82037680
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
SMILESCC(CCN1CCN(C)CC1)Oc1cc(Cl)ccc1N
InChIInChI=1S/C15H24ClN3O/c1-12(5-6-19-9-7-18(2)8-10-19)20-15-11-13(16)3-4-14(15)17/h3-4,11-12H,5-10,17H2,1-2H3
InChIKeyLKQIVOFENMWRMF-UHFFFAOYSA-N
XLogP2.33
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]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 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The IUPAC name of 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline (CID 82037680) is 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline.
What is the SMILES notation for 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The canonical SMILES for 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline is CC(CCN1CCN(C)CC1)Oc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
The InChIKey is LKQIVOFENMWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-12(5-6-19-9-7-18(2)8-10-19)20-15-11-13(16)3-4-14(15)17/h3-4,11-12H,5-10,17H2,1-2H3.
What are the key properties of 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline?
4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline has a molecular weight of 297.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline is sourced from PubChem (CID 82037680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).