(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride

C11H13BrClN — CID 13429

IUPAC(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C11H12BrN.ClH/c1-3-8-13(2)9-10-6-4-5-7-11(10)12;/h1,4-7H,8-9H2,2H3;1H
InChIKeyLUTNYVBBRFDJTM-UHFFFAOYSA-N
MW274.59 g/mol
LogP-1.90
Rot. Bonds3

About (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride

(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride (PubChem CID 13429) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride
PubChem CID13429
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride
SMILESC#CC[NH+](C)Cc1ccccc1Br.[Cl-]
InChIInChI=1S/C11H12BrN.ClH/c1-3-8-13(2)9-10-6-4-5-7-11(10)12;/h1,4-7H,8-9H2,2H3;1H
InChIKeyLUTNYVBBRFDJTM-UHFFFAOYSA-N
XLogP-1.90
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Bretylium
CID 2431
N-(2-chloroethyl)-N-ethyl-2-bromobenzylamine
CID 3172
2-Bromobenzylamine
CID 334072
2-Bromo-N-methylbenzylamine
CID 522360
Benzenemethanamine, 3-bromo-N-methyl-
CID 457588
Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
Benzenemethanamine, 4-bromo-N-methyl-
CID 485400
Benzenemethanamine, 2-bromo-N-(2-chloroethyl)-N-ethyl-, hydrochloride (1:1)
CID 11957497
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
4-Bromo-N,N-dimethylbenzylamine
CID 235757
1-(2-Bromophenyl)methanamine hydrochloride
CID 2724202
2-(4-bromophenyl)-N-methyl-N-prop-2-ynylprop-2-en-1-amine;hydrochloride
CID 118733539

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride?
The IUPAC name of (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride (CID 13429) is (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride.
What is the SMILES notation for (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride?
The canonical SMILES for (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride is C#CC[NH+](C)Cc1ccccc1Br.[Cl-].
What is the InChIKey of (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride?
The InChIKey is LUTNYVBBRFDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN.ClH/c1-3-8-13(2)9-10-6-4-5-7-11(10)12;/h1,4-7H,8-9H2,2H3;1H.
What are the key properties of (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride?
(2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride has a molecular weight of 274.59 g/mol, XLogP of -1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-methyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 13429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).