4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline

C21H29N3 — CID 2845948

IUPAC4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
SMILESCc1ccc(C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1
InChIInChI=1S/C21H29N3/c1-17-5-6-18(2)21(15-17)24-13-11-23(12-14-24)16-19-7-9-20(10-8-19)22(3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyBJLQKLHWFDGIHI-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.69
Rot. Bonds4

About 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline

4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline (PubChem CID 2845948) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
PubChem CID2845948
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
SMILESCc1ccc(C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1
InChIInChI=1S/C21H29N3/c1-17-5-6-18(2)21(15-17)24-13-11-23(12-14-24)16-19-7-9-20(10-8-19)22(3)4/h5-10,15H,11-14,16H2,1-4H3
InChIKeyBJLQKLHWFDGIHI-UHFFFAOYSA-N
XLogP3.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline (CID 2845948) is 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline is Cc1ccc(C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
The InChIKey is BJLQKLHWFDGIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-17-5-6-18(2)21(15-17)24-13-11-23(12-14-24)16-19-7-9-20(10-8-19)22(3)4/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline?
4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline has a molecular weight of 323.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 2845948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).