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

C16H23N5 — CID 61493690

IUPAC3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
SMILESCc1nccn1CCN1CCN(c2cccc(N)c2)CC1
InChIInChI=1S/C16H23N5/c1-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)16-4-2-3-15(17)13-16/h2-6,13H,7-12,17H2,1H3
InChIKeyDNFJZWAIQFNOGX-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.60
Rot. Bonds4

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

3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline (PubChem CID 61493690) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
PubChem CID61493690
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
SMILESCc1nccn1CCN1CCN(c2cccc(N)c2)CC1
InChIInChI=1S/C16H23N5/c1-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)16-4-2-3-15(17)13-16/h2-6,13H,7-12,17H2,1H3
InChIKeyDNFJZWAIQFNOGX-UHFFFAOYSA-N
XLogP1.60
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The IUPAC name of 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline (CID 61493690) is 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline is Cc1nccn1CCN1CCN(c2cccc(N)c2)CC1.
What is the InChIKey of 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The InChIKey is DNFJZWAIQFNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-14-18-5-6-20(14)10-7-19-8-11-21(12-9-19)16-4-2-3-15(17)13-16/h2-6,13H,7-12,17H2,1H3.
What are the key properties of 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline has a molecular weight of 285.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline is sourced from PubChem (CID 61493690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).