1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C13H18BrN3 — CID 111875719

IUPAC1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CC1C
InChIInChI=1S/C13H18BrN3/c1-9-7-12(9)17-13(15-2)16-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyNUNNCGBDNIXEAF-UHFFFAOYSA-N
MW296.21 g/mol
LogP2.52
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111875719) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111875719
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCc1ccc(Br)cc1)NC1CC1C
InChIInChI=1S/C13H18BrN3/c1-9-7-12(9)17-13(15-2)16-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,17)
InChIKeyNUNNCGBDNIXEAF-UHFFFAOYSA-N
XLogP2.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963207
2-methyl-1-(2-methylcyclopropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111961932
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963048
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963014
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 119151807
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413054
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111961555
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960956
1-[2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251649

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111875719) is 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCc1ccc(Br)cc1)NC1CC1C.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is NUNNCGBDNIXEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-9-7-12(9)17-13(15-2)16-8-10-3-5-11(14)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 296.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).