4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline

C20H28N3+ — CID 18436392

IUPAC4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline
SMILESCc1cccc([N+]2(C)CCN(c3ccc(N)c(C)c3)CC2C)c1
InChIInChI=1S/C20H28N3/c1-15-6-5-7-19(12-15)23(4)11-10-22(14-17(23)3)18-8-9-20(21)16(2)13-18/h5-9,12-13,17H,10-11,14,21H2,1-4H3/q+1
InChIKeyORNFZCJGJBWMQK-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.73
Rot. Bonds2

About 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline

4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline (PubChem CID 18436392) has the molecular formula C20H28N3+ and a molecular weight of 310.47 g/mol. Its IUPAC name is 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline
PubChem CID18436392
Molecular FormulaC20H28N3+
Molecular Weight310.47 g/mol
Exact Mass310.23
IUPAC Name4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline
SMILESCc1cccc([N+]2(C)CCN(c3ccc(N)c(C)c3)CC2C)c1
InChIInChI=1S/C20H28N3/c1-15-6-5-7-19(12-15)23(4)11-10-22(14-17(23)3)18-8-9-20(21)16(2)13-18/h5-9,12-13,17H,10-11,14,21H2,1-4H3/q+1
InChIKeyORNFZCJGJBWMQK-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline?
The IUPAC name of 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline (CID 18436392) is 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline.
What is the SMILES notation for 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline?
The canonical SMILES for 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline is Cc1cccc([N+]2(C)CCN(c3ccc(N)c(C)c3)CC2C)c1.
What is the InChIKey of 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline?
The InChIKey is ORNFZCJGJBWMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3/c1-15-6-5-7-19(12-15)23(4)11-10-22(14-17(23)3)18-8-9-20(21)16(2)13-18/h5-9,12-13,17H,10-11,14,21H2,1-4H3/q+1.
What are the key properties of 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline?
4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline has a molecular weight of 310.47 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline is sourced from PubChem (CID 18436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).