2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C14H21BrIN3O2 — CID 110030833

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)N(C)C2CC2)cc(Br)c1OC.I
InChIInChI=1S/C14H20BrN3O2.HI/c1-18(10-4-5-10)14(16)17-8-9-6-11(15)13(20-3)12(7-9)19-2;/h6-7,10H,4-5,8H2,1-3H3,(H2,16,17);1H
InChIKeyUCEFDYCCGOEGCO-UHFFFAOYSA-N
MW470.15 g/mol
LogP2.99
Rot. Bonds5

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110030833) has the molecular formula C14H21BrIN3O2 and a molecular weight of 470.15 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110030833
Molecular FormulaC14H21BrIN3O2
Molecular Weight470.15 g/mol
Exact Mass468.99
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCOc1cc(C/N=C(\N)N(C)C2CC2)cc(Br)c1OC.I
InChIInChI=1S/C14H20BrN3O2.HI/c1-18(10-4-5-10)14(16)17-8-9-6-11(15)13(20-3)12(7-9)19-2;/h6-7,10H,4-5,8H2,1-3H3,(H2,16,17);1H
InChIKeyUCEFDYCCGOEGCO-UHFFFAOYSA-N
XLogP2.99
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110031861
1-cyclopropyl-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 110029396
1-cyclopropyl-2-[(6-methoxynaphthalen-2-yl)methyl]-1-methylguanidine;hydroiodide
CID 110029683
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111094609
1-cyclopropyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methylguanidine
CID 110029556
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
1-cyclopropyl-2-[[2-(methoxymethyl)phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029984
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961714
N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958916
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110030833) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is COc1cc(C/N=C(\N)N(C)C2CC2)cc(Br)c1OC.I.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is UCEFDYCCGOEGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2.HI/c1-18(10-4-5-10)14(16)17-8-9-6-11(15)13(20-3)12(7-9)19-2;/h6-7,10H,4-5,8H2,1-3H3,(H2,16,17);1H.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 470.15 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110030833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).