(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide

C11H17Br3N2 — CID 159183164

IUPAC(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide
SMILESCC(C)C[NH2+]Cc1cc(Br)cc(Br)c1N.[Br-]
InChIInChI=1S/C11H16Br2N2.BrH/c1-7(2)5-15-6-8-3-9(12)4-10(13)11(8)14;/h3-4,7,15H,5-6,14H2,1-2H3;1H
InChIKeyKNDQIYUBRSOTRO-UHFFFAOYSA-N
MW416.98 g/mol
LogP-0.48
Rot. Bonds4

About (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide

(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide (PubChem CID 159183164) has the molecular formula C11H17Br3N2 and a molecular weight of 416.98 g/mol. Its IUPAC name is (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide.

Molecular Properties

Compound Name(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide
PubChem CID159183164
Molecular FormulaC11H17Br3N2
Molecular Weight416.98 g/mol
Exact Mass413.89
IUPAC Name(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide
SMILESCC(C)C[NH2+]Cc1cc(Br)cc(Br)c1N.[Br-]
InChIInChI=1S/C11H16Br2N2.BrH/c1-7(2)5-15-6-8-3-9(12)4-10(13)11(8)14;/h3-4,7,15H,5-6,14H2,1-2H3;1H
InChIKeyKNDQIYUBRSOTRO-UHFFFAOYSA-N
XLogP-0.48
TPSA42.63 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3,5-dibromophenyl)ethanol
CID 141259371
2-[(2-amino-3,5-dibromophenyl)methylamino]hexanoic acid
CID 122039632
2-[(1S)-1-aminopropyl]-4,6-dibromoaniline
CID 130700951
2,4-dibromo-6-methylaniline;dihydrobromide
CID 175177436
4-bromo-2-(bromomethyl)-6-methylaniline
CID 154137696
4-methylaniline;2,4,6-tribromoaniline
CID 67732885
(2-amino-3,5-dibromophenyl)methyl-cyclohexyl-methylazanium chloride
CID 43833350
4-[(2-amino-3,5-dibromophenyl)methylamino]phenol
CID 24837110
2,4-dibromo-6-[[cyclohexyl(methyl)amino]-ditritiomethyl]aniline
CID 11291924
2,4-dibromo-6-chloroaniline
CID 4295982
2,4-dibromo-6-[dideuterio-[methyl-(2,2,3,3,5,5,6,6-octadeuteriocyclohexyl)amino]methyl]aniline
CID 176836284
4-bromo-2-ethyl-6-methylaniline
CID 960761

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide?
The IUPAC name of (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide (CID 159183164) is (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide.
What is the SMILES notation for (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide?
The canonical SMILES for (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide is CC(C)C[NH2+]Cc1cc(Br)cc(Br)c1N.[Br-].
What is the InChIKey of (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide?
The InChIKey is KNDQIYUBRSOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Br2N2.BrH/c1-7(2)5-15-6-8-3-9(12)4-10(13)11(8)14;/h3-4,7,15H,5-6,14H2,1-2H3;1H.
What are the key properties of (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide?
(2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide has a molecular weight of 416.98 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,5-dibromophenyl)methyl-(2-methylpropyl)azanium bromide is sourced from PubChem (CID 159183164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).