3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline

C17H19Cl2N3 — CID 931715

IUPAC3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C17H19Cl2N3/c18-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)17-6-5-14(20)11-16(17)19/h1-6,11H,7-10,12,20H2
InChIKeyGMLVXCKBVXZNQV-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline

3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline (PubChem CID 931715) has the molecular formula C17H19Cl2N3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
PubChem CID931715
Molecular FormulaC17H19Cl2N3
Molecular Weight336.27 g/mol
Exact Mass335.10
IUPAC Name3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
InChIInChI=1S/C17H19Cl2N3/c18-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)17-6-5-14(20)11-16(17)19/h1-6,11H,7-10,12,20H2
InChIKeyGMLVXCKBVXZNQV-UHFFFAOYSA-N
XLogP3.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.90
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-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline (CID 931715) is 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The InChIKey is GMLVXCKBVXZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3/c18-15-4-2-1-3-13(15)12-21-7-9-22(10-8-21)17-6-5-14(20)11-16(17)19/h1-6,11H,7-10,12,20H2.
What are the key properties of 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline has a molecular weight of 336.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 931715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).