2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine

C17H24BrN3O — CID 111097301

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H24BrN3O/c1-13(2)11-20-16(19)21-12-17(7-9-22-10-8-17)14-3-5-15(18)6-4-14/h3-6H,1,7-12H2,2H3,(H3,19,20,21)
InChIKeyKZPICWKSAAEBGV-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111097301) has the molecular formula C17H24BrN3O and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111097301
Molecular FormulaC17H24BrN3O
Molecular Weight366.30 g/mol
Exact Mass365.11
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H24BrN3O/c1-13(2)11-20-16(19)21-12-17(7-9-22-10-8-17)14-3-5-15(18)6-4-14/h3-6H,1,7-12H2,2H3,(H3,19,20,21)
InChIKeyKZPICWKSAAEBGV-UHFFFAOYSA-N
XLogP2.98
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.98
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 119152246
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111097254
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111639172
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
CID 111067990
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077358
1-(2-methylprop-2-enyl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662776

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111097301) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is KZPICWKSAAEBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O/c1-13(2)11-20-16(19)21-12-17(7-9-22-10-8-17)14-3-5-15(18)6-4-14/h3-6H,1,7-12H2,2H3,(H3,19,20,21).
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 366.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111097301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).