3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline

C19H25N3 — CID 28720911

IUPAC3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H25N3/c20-19-8-4-7-17(15-19)9-10-21-11-13-22(14-12-21)16-18-5-2-1-3-6-18/h1-8,15H,9-14,16,20H2
InChIKeyYDRJTTMPJZIRTB-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.63
Rot. Bonds5

About 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline

3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline (PubChem CID 28720911) has the molecular formula C19H25N3 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
PubChem CID28720911
Molecular FormulaC19H25N3
Molecular Weight295.43 g/mol
Exact Mass295.20
IUPAC Name3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H25N3/c20-19-8-4-7-17(15-19)9-10-21-11-13-22(14-12-21)16-18-5-2-1-3-6-18/h1-8,15H,9-14,16,20H2
InChIKeyYDRJTTMPJZIRTB-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-piperazin-1-ylethyl)aniline
CID 82071066
3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
CID 65349893
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 65349890
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-(azepan-1-ylmethyl)aniline
CID 6484183
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
3-[2-(4-ethoxypiperidin-1-yl)ethyl]aniline
CID 65350223
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline (CID 28720911) is 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline is Nc1cccc(CCN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline?
The InChIKey is YDRJTTMPJZIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3/c20-19-8-4-7-17(15-19)9-10-21-11-13-22(14-12-21)16-18-5-2-1-3-6-18/h1-8,15H,9-14,16,20H2.
What are the key properties of 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline?
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline has a molecular weight of 295.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 28720911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).