1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C16H26BrN3O2 — CID 111002363

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1Br)NC(C)C(C)C
InChIInChI=1S/C16H26BrN3O2/c1-10(2)11(3)20-16(18-4)19-9-12-7-14(21-5)15(22-6)8-13(12)17/h7-8,10-11H,9H2,1-6H3,(H2,18,19,20)
InChIKeyXRGLPNQGMZKVOH-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.18
Rot. Bonds6

About 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111002363) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111002363
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1cc(OC)c(OC)cc1Br)NC(C)C(C)C
InChIInChI=1S/C16H26BrN3O2/c1-10(2)11(3)20-16(18-4)19-9-12-7-14(21-5)15(22-6)8-13(12)17/h7-8,10-11H,9H2,1-6H3,(H2,18,19,20)
InChIKeyXRGLPNQGMZKVOH-UHFFFAOYSA-N
XLogP3.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.18
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-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111709493
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002364
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899842
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001907
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416815
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
4-amino-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]butanamide
CID 119316746

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111002363) is 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1cc(OC)c(OC)cc1Br)NC(C)C(C)C.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is XRGLPNQGMZKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-10(2)11(3)20-16(18-4)19-9-12-7-14(21-5)15(22-6)8-13(12)17/h7-8,10-11H,9H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 372.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111002363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).