(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide

C17H22BrN — CID 163299651

IUPAC(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
SMILESCC(C)[N@@+](C)(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C17H22N.BrH/c1-15(2)18(3,17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;/h4-13,15H,14H2,1-3H3;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyPCYSRTYOZZZSHT-GMUIIQOCSA-M
MW320.27 g/mol
LogP1.24
Rot. Bonds4

About (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide

(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide (PubChem CID 163299651) has the molecular formula C17H22BrN and a molecular weight of 320.27 g/mol. Its IUPAC name is (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide.

Molecular Properties

Compound Name(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
PubChem CID163299651
Molecular FormulaC17H22BrN
Molecular Weight320.27 g/mol
Exact Mass319.09
IUPAC Name(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
SMILESCC(C)[N@@+](C)(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C17H22N.BrH/c1-15(2)18(3,17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;/h4-13,15H,14H2,1-3H3;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyPCYSRTYOZZZSHT-GMUIIQOCSA-M
XLogP1.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(S)-methyl-phenyl-propan-2-yl-propylazanium
CID 163299662
benzyl-dimethyl-propan-2-ylazanium hydroxide
CID 155661128
benzyl-methyl-di(propan-2-yl)azanium hydroxide
CID 87910500
(S)-methyl-phenyl-propan-2-yl-propylazanium iodide
CID 163299661
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159
benzyl-dimethyl-propan-2-ylazanium isocyanate
CID 23311583
benzyl(triphenyl)azanium bromide
CID 13494846
benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
CID 87882196
CID 87882196
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114

Frequently Asked Questions

What is the IUPAC name of (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide?
The IUPAC name of (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide (CID 163299651) is (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide.
What is the SMILES notation for (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide?
The canonical SMILES for (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide is CC(C)[N@@+](C)(Cc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide?
The InChIKey is PCYSRTYOZZZSHT-GMUIIQOCSA-M. The full InChI is InChI=1S/C17H22N.BrH/c1-15(2)18(3,17-12-8-5-9-13-17)14-16-10-6-4-7-11-16;/h4-13,15H,14H2,1-3H3;1H/q+1;/p-1/t18-;/m1./s1.
What are the key properties of (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide?
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide has a molecular weight of 320.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide is sourced from PubChem (CID 163299651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).