4-[(4-ethylpiperazin-1-yl)methyl]aniline

C13H21N3 — CID 1084996

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C13H21N3/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11,14H2,1H3
InChIKeyVVTIATCVLPUOPW-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.41
Rot. Bonds3

About 4-[(4-ethylpiperazin-1-yl)methyl]aniline

4-[(4-ethylpiperazin-1-yl)methyl]aniline (PubChem CID 1084996) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]aniline
PubChem CID1084996
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]aniline
SMILESCCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C13H21N3/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11,14H2,1H3
InChIKeyVVTIATCVLPUOPW-UHFFFAOYSA-N
XLogP1.41
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(4-ethylpiperazin-1-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]aniline (CID 1084996) is 4-[(4-ethylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]aniline is CCN1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]aniline?
The InChIKey is VVTIATCVLPUOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-15-7-9-16(10-8-15)11-12-3-5-13(14)6-4-12/h3-6H,2,7-11,14H2,1H3.
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]aniline?
4-[(4-ethylpiperazin-1-yl)methyl]aniline has a molecular weight of 219.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 1084996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).