(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

C13H20BrN3 — CID 78935877

IUPAC(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H20BrN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3/t10-/m0/s1
InChIKeyHAZQITZBCILPDS-JTQLQIEISA-N
MW298.23 g/mol
LogP2.22
Rot. Bonds2

About (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 78935877) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
PubChem CID78935877
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C13H20BrN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3/t10-/m0/s1
InChIKeyHAZQITZBCILPDS-JTQLQIEISA-N
XLogP2.22
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-propan-2-ylphenyl)-4-methylpiperazine
CID 177267387
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
CID 78930470
(1R)-1-[3-bromo-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
CID 63370615
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937425
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
CID 114087057

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (CID 78935877) is (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine is C[C@H](N)c1ccc(N2CCN(C)CC2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is HAZQITZBCILPDS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrN3/c1-10(15)11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9-10H,5-8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 298.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 78935877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).