1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide

C13H19BrIN3O — CID 110934926

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)ccc1OC)NC1CC1.I
InChIInChI=1S/C13H18BrN3O.HI/c1-15-13(17-11-4-5-11)16-8-9-7-10(14)3-6-12(9)18-2;/h3,6-7,11H,4-5,8H2,1-2H3,(H2,15,16,17);1H
InChIKeyKKMSMVZPSDECEF-UHFFFAOYSA-N
MW440.12 g/mol
LogP2.90
Rot. Bonds4

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

1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide (PubChem CID 110934926) has the molecular formula C13H19BrIN3O and a molecular weight of 440.12 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
PubChem CID110934926
Molecular FormulaC13H19BrIN3O
Molecular Weight440.12 g/mol
Exact Mass438.98
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cc(Br)ccc1OC)NC1CC1.I
InChIInChI=1S/C13H18BrN3O.HI/c1-15-13(17-11-4-5-11)16-8-9-7-10(14)3-6-12(9)18-2;/h3,6-7,11H,4-5,8H2,1-2H3,(H2,15,16,17);1H
InChIKeyKKMSMVZPSDECEF-UHFFFAOYSA-N
XLogP2.90
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.12
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330058
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256204
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide (CID 110934926) is 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(Br)ccc1OC)NC1CC1.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
The InChIKey is KKMSMVZPSDECEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O.HI/c1-15-13(17-11-4-5-11)16-8-9-7-10(14)3-6-12(9)18-2;/h3,6-7,11H,4-5,8H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide has a molecular weight of 440.12 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).