1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide

C8H13BrIN3 — CID 130615897

IUPAC1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCC(=C)Br.I
InChIInChI=1S/C8H12BrN3.HI/c1-4-5-11-8(10-3)12-6-7(2)9;/h1H,2,5-6H2,3H3,(H2,10,11,12);1H
InChIKeyXMCWMRHTWZMMKB-UHFFFAOYSA-N
MW358.02 g/mol
LogP1.31
Rot. Bonds3

About 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide

1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 130615897) has the molecular formula C8H13BrIN3 and a molecular weight of 358.02 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
PubChem CID130615897
Molecular FormulaC8H13BrIN3
Molecular Weight358.02 g/mol
Exact Mass356.93
IUPAC Name1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCC(=C)Br.I
InChIInChI=1S/C8H12BrN3.HI/c1-4-5-11-8(10-3)12-6-7(2)9;/h1H,2,5-6H2,3H3,(H2,10,11,12);1H
InChIKeyXMCWMRHTWZMMKB-UHFFFAOYSA-N
XLogP1.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.02
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-prop-2-enyl-3-prop-2-ynylguanidine
CID 130692700
1-(2-bromoprop-2-enyl)-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119151152
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119155580
N-(2-bromoprop-2-enyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114555
2-methyl-1-(2-phenylethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111134716
1-(2,2-diphenylethyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111356803
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119155581
1-butan-2-yl-2-methyl-3-prop-2-ynylguanidine
CID 130667378
1-(2-bromoprop-2-enyl)-3-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
CID 119141696
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
1-(3-butoxypropyl)-2-methyl-3-prop-2-ynylguanidine
CID 111239541
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-prop-2-ynylguanidine
CID 111710335

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide (CID 130615897) is 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCC(=C)Br.I.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is XMCWMRHTWZMMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3.HI/c1-4-5-11-8(10-3)12-6-7(2)9;/h1H,2,5-6H2,3H3,(H2,10,11,12);1H.
What are the key properties of 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide?
1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 358.02 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-2-methyl-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 130615897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).