3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline

C13H19Cl2N3 — CID 106890416

IUPAC3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline
SMILESCCC1CN(c2c(Cl)cc(N)cc2Cl)CCN1C
InChIInChI=1S/C13H19Cl2N3/c1-3-10-8-18(5-4-17(10)2)13-11(14)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyLJRUPVBZOBCRCI-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.11
Rot. Bonds2

About 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline

3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline (PubChem CID 106890416) has the molecular formula C13H19Cl2N3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline
PubChem CID106890416
Molecular FormulaC13H19Cl2N3
Molecular Weight288.22 g/mol
Exact Mass287.10
IUPAC Name3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline
SMILESCCC1CN(c2c(Cl)cc(N)cc2Cl)CCN1C
InChIInChI=1S/C13H19Cl2N3/c1-3-10-8-18(5-4-17(10)2)13-11(14)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyLJRUPVBZOBCRCI-UHFFFAOYSA-N
XLogP3.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline (CID 106890416) is 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline is CCC1CN(c2c(Cl)cc(N)cc2Cl)CCN1C.
What is the InChIKey of 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline?
The InChIKey is LJRUPVBZOBCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-3-10-8-18(5-4-17(10)2)13-11(14)6-9(16)7-12(13)15/h6-7,10H,3-5,8,16H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline?
3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline has a molecular weight of 288.22 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-ethyl-4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 106890416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).