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

C17H20ClN3 — CID 894618

IUPAC4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H20ClN3/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13,19H2
InChIKeyYMIGILDAQDURHQ-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.24
Rot. Bonds3

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

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline (PubChem CID 894618) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
PubChem CID894618
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H20ClN3/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13,19H2
InChIKeyYMIGILDAQDURHQ-UHFFFAOYSA-N
XLogP3.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.24
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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline (CID 894618) is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
The InChIKey is YMIGILDAQDURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13,19H2.
What are the key properties of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline?
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline has a molecular weight of 301.82 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 894618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).