1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane

C17H31BrN3PS — CID 178014100

IUPAC1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane
SMILESCC(C)(C)SP.CC(N)c1ccc(N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H20BrN3.C4H11PS/c1-10(15)12-4-3-11(9-13(12)14)17-7-5-16(2)6-8-17;1-4(2,3)6-5/h3-4,9-10H,5-8,15H2,1-2H3;5H2,1-3H3
InChIKeyLGYMIIQSOQXVGY-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.53
Rot. Bonds2

About 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane

1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane (PubChem CID 178014100) has the molecular formula C17H31BrN3PS and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane.

Molecular Properties

Compound Name1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane
PubChem CID178014100
Molecular FormulaC17H31BrN3PS
Molecular Weight420.40 g/mol
Exact Mass419.12
IUPAC Name1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane
SMILESCC(C)(C)SP.CC(N)c1ccc(N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H20BrN3.C4H11PS/c1-10(15)12-4-3-11(9-13(12)14)17-7-5-16(2)6-8-17;1-4(2,3)6-5/h3-4,9-10H,5-8,15H2,1-2H3;5H2,1-3H3
InChIKeyLGYMIIQSOQXVGY-UHFFFAOYSA-N
XLogP4.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 114068960
(1R)-1-[2-bromo-4-(4-ethylpiperidin-1-yl)phenyl]ethanamine
CID 114069005
1-[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 82971471
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
CID 67403541
(R)-N-[[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 178014108
2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 106701518
(1R)-1-[2-bromo-4-(2,3-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 114069110
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
CID 176669325
(1S)-1-[2-bromo-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 114069717
1-(2-bromo-4-morpholin-4-ylphenyl)-N-methylethanamine
CID 114068845
1-[2-bromo-4-(3-propan-2-ylpyrazol-1-yl)phenyl]ethanamine
CID 114069320

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane?
The IUPAC name of 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane (CID 178014100) is 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane.
What is the SMILES notation for 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane?
The canonical SMILES for 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane is CC(C)(C)SP.CC(N)c1ccc(N2CCN(C)CC2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane?
The InChIKey is LGYMIIQSOQXVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3.C4H11PS/c1-10(15)12-4-3-11(9-13(12)14)17-7-5-16(2)6-8-17;1-4(2,3)6-5/h3-4,9-10H,5-8,15H2,1-2H3;5H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane?
1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane has a molecular weight of 420.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane is sourced from PubChem (CID 178014100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).