1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine

C12H18BrN3 — CID 63334509

IUPAC1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)C)cc1Br
InChIInChI=1S/C12H18BrN3/c1-8(2)7-15-12(14)16-10-5-4-9(3)11(13)6-10/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyBVXPYOZKIWHCPM-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.14
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine

1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 63334509) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
PubChem CID63334509
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)C)cc1Br
InChIInChI=1S/C12H18BrN3/c1-8(2)7-15-12(14)16-10-5-4-9(3)11(13)6-10/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyBVXPYOZKIWHCPM-UHFFFAOYSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.14
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-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
CID 82859981
1-(3-bromo-4-methylphenyl)-2-methylguanidine
CID 63334511
1-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62379802
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
CID 55068216
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine (CID 63334509) is 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine is Cc1ccc(N/C(N)=N/CC(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is BVXPYOZKIWHCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-8(2)7-15-12(14)16-10-5-4-9(3)11(13)6-10/h4-6,8H,7H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine?
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 284.20 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 63334509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).