benzyl(3-methylbut-2-enyl)azanium bromide

C12H18BrN — CID 88642213

IUPACbenzyl(3-methylbut-2-enyl)azanium bromide
SMILESCC(C)=CC[NH2+]Cc1ccccc1.[Br-]
InChIInChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H
InChIKeyZDIGLDRRTYHURE-UHFFFAOYSA-N
MW256.19 g/mol
LogP-1.28
Rot. Bonds4

About benzyl(3-methylbut-2-enyl)azanium bromide

benzyl(3-methylbut-2-enyl)azanium bromide (PubChem CID 88642213) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is benzyl(3-methylbut-2-enyl)azanium bromide.

Molecular Properties

Compound Namebenzyl(3-methylbut-2-enyl)azanium bromide
PubChem CID88642213
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Namebenzyl(3-methylbut-2-enyl)azanium bromide
SMILESCC(C)=CC[NH2+]Cc1ccccc1.[Br-]
InChIInChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H
InChIKeyZDIGLDRRTYHURE-UHFFFAOYSA-N
XLogP-1.28
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl(pent-2-enyl)azanium hydroxide
CID 139905470
dibenzylazanium iodide
CID 15533239
benzyl(3-methylbut-2-enyl)phosphane
CID 67468071
benzyl-[(4-ethylphenyl)methyl]azanium
CID 7994180
(2-deuterio-4-methylpent-3-enyl)benzene
CID 84820233
benzyl-dimethyl-(3-methylbut-2-enyl)silane
CID 86181978
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181
ethylbenzene;2-methylbut-2-ene
CID 145143829
benzyl(butyl)azanium fluoride
CID 161148971
actinium;(Z)-4-phenylbut-2-en-2-ol
CID 22892787
(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
amino(benzyl)azanium acetate
CID 157138793

Frequently Asked Questions

What is the IUPAC name of benzyl(3-methylbut-2-enyl)azanium bromide?
The IUPAC name of benzyl(3-methylbut-2-enyl)azanium bromide (CID 88642213) is benzyl(3-methylbut-2-enyl)azanium bromide.
What is the SMILES notation for benzyl(3-methylbut-2-enyl)azanium bromide?
The canonical SMILES for benzyl(3-methylbut-2-enyl)azanium bromide is CC(C)=CC[NH2+]Cc1ccccc1.[Br-].
What is the InChIKey of benzyl(3-methylbut-2-enyl)azanium bromide?
The InChIKey is ZDIGLDRRTYHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.BrH/c1-11(2)8-9-13-10-12-6-4-3-5-7-12;/h3-8,13H,9-10H2,1-2H3;1H.
What are the key properties of benzyl(3-methylbut-2-enyl)azanium bromide?
benzyl(3-methylbut-2-enyl)azanium bromide has a molecular weight of 256.19 g/mol, XLogP of -1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(3-methylbut-2-enyl)azanium bromide is sourced from PubChem (CID 88642213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).