2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide

C14H23BrIN3O — CID 119148338

IUPAC2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
SMILESCC(C/N=C(\N)NC(C)(C)C)Oc1ccc(Br)cc1.I
InChIInChI=1S/C14H22BrN3O.HI/c1-10(9-17-13(16)18-14(2,3)4)19-12-7-5-11(15)6-8-12;/h5-8,10H,9H2,1-4H3,(H3,16,17,18);1H
InChIKeyWSMUCYVBBRPJNR-UHFFFAOYSA-N
MW456.17 g/mol
LogP3.54
Rot. Bonds4

About 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide

2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide (PubChem CID 119148338) has the molecular formula C14H23BrIN3O and a molecular weight of 456.17 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
PubChem CID119148338
Molecular FormulaC14H23BrIN3O
Molecular Weight456.17 g/mol
Exact Mass455.01
IUPAC Name2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
SMILESCC(C/N=C(\N)NC(C)(C)C)Oc1ccc(Br)cc1.I
InChIInChI=1S/C14H22BrN3O.HI/c1-10(9-17-13(16)18-14(2,3)4)19-12-7-5-11(15)6-8-12;/h5-8,10H,9H2,1-4H3,(H3,16,17,18);1H
InChIKeyWSMUCYVBBRPJNR-UHFFFAOYSA-N
XLogP3.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 53.54
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

1-tert-butyl-2-[2-(2-chlorophenoxy)propyl]guanidine
CID 111821492
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
1-(2-methoxyethyl)-2-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111465520
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111820308
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
2-(4-bromophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62570732
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide (CID 119148338) is 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide is CC(C/N=C(\N)NC(C)(C)C)Oc1ccc(Br)cc1.I.
What is the InChIKey of 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide?
The InChIKey is WSMUCYVBBRPJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O.HI/c1-10(9-17-13(16)18-14(2,3)4)19-12-7-5-11(15)6-8-12;/h5-8,10H,9H2,1-4H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide?
2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide has a molecular weight of 456.17 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide is sourced from PubChem (CID 119148338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).