3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline

C17H22N4 — CID 60892068

IUPAC3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(CCc3ccncc3)CC2)c1
InChIInChI=1S/C17H22N4/c18-16-2-1-3-17(14-16)21-12-10-20(11-13-21)9-6-15-4-7-19-8-5-15/h1-5,7-8,14H,6,9-13,18H2
InChIKeyTZSUSYPOQFLLOS-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline

3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline (PubChem CID 60892068) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline
PubChem CID60892068
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(CCc3ccncc3)CC2)c1
InChIInChI=1S/C17H22N4/c18-16-2-1-3-17(14-16)21-12-10-20(11-13-21)9-6-15-4-7-19-8-5-15/h1-5,7-8,14H,6,9-13,18H2
InChIKeyTZSUSYPOQFLLOS-UHFFFAOYSA-N
XLogP2.03
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]aniline
CID 63262779
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
CID 22751185
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
CID 61493690
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
1-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-4-ylurea
CID 66561333
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
6-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]pyridin-2-amine
CID 12016074
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline (CID 60892068) is 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline is Nc1cccc(N2CCN(CCc3ccncc3)CC2)c1.
What is the InChIKey of 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline?
The InChIKey is TZSUSYPOQFLLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c18-16-2-1-3-17(14-16)21-12-10-20(11-13-21)9-6-15-4-7-19-8-5-15/h1-5,7-8,14H,6,9-13,18H2.
What are the key properties of 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline?
3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline has a molecular weight of 282.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 60892068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).