2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline

C15H25N3 — CID 114547032

IUPAC2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline
SMILESCc1cc(CN2CC(C)N(C)C(C)C2)ccc1N
InChIInChI=1S/C15H25N3/c1-11-7-14(5-6-15(11)16)10-18-8-12(2)17(4)13(3)9-18/h5-7,12-13H,8-10,16H2,1-4H3
InChIKeyRXGLGYBUZMKTNZ-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.10
Rot. Bonds2

About 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline

2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline (PubChem CID 114547032) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline
PubChem CID114547032
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline
SMILESCc1cc(CN2CC(C)N(C)C(C)C2)ccc1N
InChIInChI=1S/C15H25N3/c1-11-7-14(5-6-15(11)16)10-18-8-12(2)17(4)13(3)9-18/h5-7,12-13H,8-10,16H2,1-4H3
InChIKeyRXGLGYBUZMKTNZ-UHFFFAOYSA-N
XLogP2.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.10
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 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline (CID 114547032) is 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline is Cc1cc(CN2CC(C)N(C)C(C)C2)ccc1N.
What is the InChIKey of 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is RXGLGYBUZMKTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-11-7-14(5-6-15(11)16)10-18-8-12(2)17(4)13(3)9-18/h5-7,12-13H,8-10,16H2,1-4H3.
What are the key properties of 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline?
2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline has a molecular weight of 247.39 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 114547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).