1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine

C14H22BrN3 — CID 114087057

IUPAC1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCN(C)CC2C)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-10-9-17(3)6-7-18(10)14-5-4-12(11(2)16)8-13(14)15/h4-5,8,10-11H,6-7,9,16H2,1-3H3
InChIKeyCHOBZOKZOSIINZ-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.61
Rot. Bonds2

About 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine

1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 114087057) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
PubChem CID114087057
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
SMILESCC(N)c1ccc(N2CCN(C)CC2C)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-10-9-17(3)6-7-18(10)14-5-4-12(11(2)16)8-13(14)15/h4-5,8,10-11H,6-7,9,16H2,1-3H3
InChIKeyCHOBZOKZOSIINZ-UHFFFAOYSA-N
XLogP2.61
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine (CID 114087057) is 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine is CC(N)c1ccc(N2CCN(C)CC2C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is CHOBZOKZOSIINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-10-9-17(3)6-7-18(10)14-5-4-12(11(2)16)8-13(14)15/h4-5,8,10-11H,6-7,9,16H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine?
1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 312.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 114087057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).