1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

C14H23BrIN3O2 — CID 111234418

IUPAC1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Br)c1)NC(C)COC.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-11(10-19-3)18-14(16-2)17-7-8-20-13-6-4-5-12(15)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyPQSSZNVJMBKMNI-UHFFFAOYSA-N
MW472.17 g/mol
LogP2.65
Rot. Bonds7

About 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide

1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (PubChem CID 111234418) has the molecular formula C14H23BrIN3O2 and a molecular weight of 472.17 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
PubChem CID111234418
Molecular FormulaC14H23BrIN3O2
Molecular Weight472.17 g/mol
Exact Mass471.00
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(Br)c1)NC(C)COC.I
InChIInChI=1S/C14H22BrN3O2.HI/c1-11(10-19-3)18-14(16-2)17-7-8-20-13-6-4-5-12(15)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H
InChIKeyPQSSZNVJMBKMNI-UHFFFAOYSA-N
XLogP2.65
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.17
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-methoxypropan-2-yl)-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111236374
1-[2-(3,4-difluorophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836767
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111759039
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111235415
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629035
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 111237241
1-[2-(3-bromophenoxy)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109410043
2-amino-N-[2-(3-bromophenoxy)ethyl]-3-methoxypropanamide;hydrochloride
CID 120987025
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969100

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide (CID 111234418) is 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is C/N=C(/NCCOc1cccc(Br)c1)NC(C)COC.I.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
The InChIKey is PQSSZNVJMBKMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2.HI/c1-11(10-19-3)18-14(16-2)17-7-8-20-13-6-4-5-12(15)9-13;/h4-6,9,11H,7-8,10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide?
1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide has a molecular weight of 472.17 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111234418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).