1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

C14H23BrIN3O — CID 111968318

IUPAC1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1Br)NC(C)C.I
InChIInChI=1S/C14H22BrN3O.HI/c1-10(2)18-14(16-4)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18);1H
InChIKeyHXRRDFUHHWAUJW-UHFFFAOYSA-N
MW456.17 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111968318) has the molecular formula C14H23BrIN3O and a molecular weight of 456.17 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111968318
Molecular FormulaC14H23BrIN3O
Molecular Weight456.17 g/mol
Exact Mass455.01
IUPAC Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCC(C)Oc1ccccc1Br)NC(C)C.I
InChIInChI=1S/C14H22BrN3O.HI/c1-10(2)18-14(16-4)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18);1H
InChIKeyHXRRDFUHHWAUJW-UHFFFAOYSA-N
XLogP3.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 53.41
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

N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111968367
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
1-butan-2-yl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492013
1-[2-(2-fluorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111502172
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111502904
1-[2-(2-bromophenoxy)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111968069
3-amino-N-[2-(2-bromophenoxy)propyl]butanamide;hydrochloride
CID 119804713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111968318) is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCC(C)Oc1ccccc1Br)NC(C)C.I.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is HXRRDFUHHWAUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O.HI/c1-10(2)18-14(16-4)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,9H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 456.17 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111968318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).