3-chloro-4-(4-methylpiperazin-1-yl)aniline

C11H16ClN3 — CID 820343

IUPAC3-chloro-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyLOCKPKWGFIBYLB-UHFFFAOYSA-N
MW225.72 g/mol
LogP1.67
Rot. Bonds1

About 3-chloro-4-(4-methylpiperazin-1-yl)aniline

3-chloro-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 820343) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-chloro-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(4-methylpiperazin-1-yl)aniline
PubChem CID820343
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name3-chloro-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2Cl)CC1
InChIInChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyLOCKPKWGFIBYLB-UHFFFAOYSA-N
XLogP1.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 3-chloro-4-(4-methylpiperazin-1-yl)aniline (CID 820343) is 3-chloro-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-chloro-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 3-chloro-4-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is LOCKPKWGFIBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 3-chloro-4-(4-methylpiperazin-1-yl)aniline?
3-chloro-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 225.72 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 820343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).