4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline

C13H21N3 — CID 142647941

IUPAC4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline
SMILESCC1CNCC(C)N1Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3/c1-10-7-15-8-11(2)16(10)9-12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9,14H2,1-2H3
InChIKeyIXHWSROHGAWFHV-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.45
Rot. Bonds2

About 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline

4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline (PubChem CID 142647941) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline
PubChem CID142647941
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline
SMILESCC1CNCC(C)N1Cc1ccc(N)cc1
InChIInChI=1S/C13H21N3/c1-10-7-15-8-11(2)16(10)9-12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9,14H2,1-2H3
InChIKeyIXHWSROHGAWFHV-UHFFFAOYSA-N
XLogP1.45
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline (CID 142647941) is 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline is CC1CNCC(C)N1Cc1ccc(N)cc1.
What is the InChIKey of 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline?
The InChIKey is IXHWSROHGAWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-10-7-15-8-11(2)16(10)9-12-3-5-13(14)6-4-12/h3-6,10-11,15H,7-9,14H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline?
4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline has a molecular weight of 219.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 142647941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).