3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline

C17H20ClN3 — CID 62589406

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline
SMILESCc1ccc(N)cc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3/c1-13-2-5-15(19)12-17(13)21-10-8-20(9-11-21)16-6-3-14(18)4-7-16/h2-7,12H,8-11,19H2,1H3
InChIKeyFIVNZQGLVKAINI-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.56
Rot. Bonds2

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline

3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline (PubChem CID 62589406) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline
PubChem CID62589406
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline
SMILESCc1ccc(N)cc1N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN3/c1-13-2-5-15(19)12-17(13)21-10-8-20(9-11-21)16-6-3-14(18)4-7-16/h2-7,12H,8-11,19H2,1H3
InChIKeyFIVNZQGLVKAINI-UHFFFAOYSA-N
XLogP3.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline (CID 62589406) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline is Cc1ccc(N)cc1N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline?
The InChIKey is FIVNZQGLVKAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-13-2-5-15(19)12-17(13)21-10-8-20(9-11-21)16-6-3-14(18)4-7-16/h2-7,12H,8-11,19H2,1H3.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline?
3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline is sourced from PubChem (CID 62589406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).