2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline

C18H22ClN3 — CID 91671961

IUPAC2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline
SMILESCCc1cc(N2CCN(c3ccccc3)CC2)cc(Cl)c1N
InChIInChI=1S/C18H22ClN3/c1-2-14-12-16(13-17(19)18(14)20)22-10-8-21(9-11-22)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,20H2,1H3
InChIKeyQLKAISCSZIYSCP-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.81
Rot. Bonds3

About 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline

2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline (PubChem CID 91671961) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline
PubChem CID91671961
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline
SMILESCCc1cc(N2CCN(c3ccccc3)CC2)cc(Cl)c1N
InChIInChI=1S/C18H22ClN3/c1-2-14-12-16(13-17(19)18(14)20)22-10-8-21(9-11-22)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,20H2,1H3
InChIKeyQLKAISCSZIYSCP-UHFFFAOYSA-N
XLogP3.81
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline?
The IUPAC name of 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline (CID 91671961) is 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline?
The canonical SMILES for 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline is CCc1cc(N2CCN(c3ccccc3)CC2)cc(Cl)c1N.
What is the InChIKey of 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline?
The InChIKey is QLKAISCSZIYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-2-14-12-16(13-17(19)18(14)20)22-10-8-21(9-11-22)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11,20H2,1H3.
What are the key properties of 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline?
2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline has a molecular weight of 315.85 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-4-(4-phenylpiperazin-1-yl)aniline is sourced from PubChem (CID 91671961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).