3-methyl-4-(4-methylpiperazin-1-yl)aniline

C12H19N3 — CID 9115261

IUPAC3-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C12H19N3/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8,13H2,1-2H3
InChIKeyVVMXAXVHQDIGRF-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.33
Rot. Bonds1

About 3-methyl-4-(4-methylpiperazin-1-yl)aniline

3-methyl-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 9115261) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 3-methyl-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(4-methylpiperazin-1-yl)aniline
PubChem CID9115261
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name3-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N)ccc1N1CCN(C)CC1
InChIInChI=1S/C12H19N3/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8,13H2,1-2H3
InChIKeyVVMXAXVHQDIGRF-UHFFFAOYSA-N
XLogP1.33
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.33
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 3-methyl-4-(4-methylpiperazin-1-yl)aniline (CID 9115261) is 3-methyl-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 3-methyl-4-(4-methylpiperazin-1-yl)aniline is Cc1cc(N)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-methyl-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is VVMXAXVHQDIGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-10-9-11(13)3-4-12(10)15-7-5-14(2)6-8-15/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 3-methyl-4-(4-methylpiperazin-1-yl)aniline?
3-methyl-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 205.31 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 9115261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).