1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C16H24BrN3O2 — CID 111968367

IUPAC1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCC(C)Oc1ccccc1Br)NCC1CCCO1
InChIInChI=1S/C16H24BrN3O2/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyBKWDHNBAWUZSIS-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111968367) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111968367
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Name1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCC(C)Oc1ccccc1Br)NCC1CCCO1
InChIInChI=1S/C16H24BrN3O2/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyBKWDHNBAWUZSIS-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111502914
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111501906
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
2-methyl-1-(oxolan-2-ylmethyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111560771
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111998020
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
2-methyl-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111792265
2-methyl-1-[[2-(3-methylbutoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138850

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111968367) is 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCC(C)Oc1ccccc1Br)NCC1CCCO1.
What is the InChIKey of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is BKWDHNBAWUZSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-12(22-15-8-4-3-7-14(15)17)10-19-16(18-2)20-11-13-6-5-9-21-13/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 370.29 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111968367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).