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

C16H23N5 — CID 61493689

IUPAC4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
SMILESCc1nccn1CCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23N5/c1-14-18-6-7-20(14)11-8-19-9-12-21(13-10-19)16-4-2-15(17)3-5-16/h2-7H,8-13,17H2,1H3
InChIKeyWWQBGLPRDKALNV-UHFFFAOYSA-N
MW285.40 g/mol
LogP1.60
Rot. Bonds4

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

4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline (PubChem CID 61493689) has the molecular formula C16H23N5 and a molecular weight of 285.40 g/mol. Its IUPAC name is 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
PubChem CID61493689
Molecular FormulaC16H23N5
Molecular Weight285.40 g/mol
Exact Mass285.20
IUPAC Name4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
SMILESCc1nccn1CCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23N5/c1-14-18-6-7-20(14)11-8-19-9-12-21(13-10-19)16-4-2-15(17)3-5-16/h2-7H,8-13,17H2,1H3
InChIKeyWWQBGLPRDKALNV-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 ≤ 500285.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline (CID 61493689) is 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline is Cc1nccn1CCN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
The InChIKey is WWQBGLPRDKALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-14-18-6-7-20(14)11-8-19-9-12-21(13-10-19)16-4-2-15(17)3-5-16/h2-7H,8-13,17H2,1H3.
What are the key properties of 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline?
4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline has a molecular weight of 285.40 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 4-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline is sourced from PubChem (CID 61493689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).