4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline

C18H24N3+ — CID 9161564

IUPAC4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
SMILESCc1cccc(C[NH+]2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C18H23N3/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14,19H2,1H3/p+1
InChIKeyZQANTFYHBKPXCL-UHFFFAOYSA-O
MW282.41 g/mol
LogP1.48
Rot. Bonds3

About 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline

4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline (PubChem CID 9161564) has the molecular formula C18H24N3+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
PubChem CID9161564
Molecular FormulaC18H24N3+
Molecular Weight282.41 g/mol
Exact Mass282.20
IUPAC Name4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline
SMILESCc1cccc(C[NH+]2CCN(c3ccc(N)cc3)CC2)c1
InChIInChI=1S/C18H23N3/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14,19H2,1H3/p+1
InChIKeyZQANTFYHBKPXCL-UHFFFAOYSA-O
XLogP1.48
TPSA33.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
1-(4-fluorophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 6939110
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
1-(4-methylphenyl)-4-(2-phenylethyl)piperazin-4-ium
CID 6942812
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
2-[4-(3-methylphenyl)piperazin-1-ium-1-yl]acetate
CID 40730276
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline?
The IUPAC name of 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline (CID 9161564) is 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline?
The canonical SMILES for 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline is Cc1cccc(C[NH+]2CCN(c3ccc(N)cc3)CC2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline?
The InChIKey is ZQANTFYHBKPXCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14,19H2,1H3/p+1.
What are the key properties of 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline?
4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline has a molecular weight of 282.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]aniline is sourced from PubChem (CID 9161564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).