1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine

C16H26BrN3 — CID 62908315

IUPAC1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCN(CC)CC2)c(Br)c1
InChIInChI=1S/C16H26BrN3/c1-4-18-13(3)14-6-7-16(15(17)12-14)20-10-8-19(5-2)9-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyLPJODFXQLWTKTH-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.26
Rot. Bonds5

About 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine

1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine (PubChem CID 62908315) has the molecular formula C16H26BrN3 and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
PubChem CID62908315
Molecular FormulaC16H26BrN3
Molecular Weight340.31 g/mol
Exact Mass339.13
IUPAC Name1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCN(CC)CC2)c(Br)c1
InChIInChI=1S/C16H26BrN3/c1-4-18-13(3)14-6-7-16(15(17)12-14)20-10-8-19(5-2)9-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3
InChIKeyLPJODFXQLWTKTH-UHFFFAOYSA-N
XLogP3.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine (CID 62908315) is 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine is CCNC(C)c1ccc(N2CCN(CC)CC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
The InChIKey is LPJODFXQLWTKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3/c1-4-18-13(3)14-6-7-16(15(17)12-14)20-10-8-19(5-2)9-11-20/h6-7,12-13,18H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine?
1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine has a molecular weight of 340.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-ethylpiperazin-1-yl)phenyl]-N-ethylethanamine is sourced from PubChem (CID 62908315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).