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

C12H18BrN3O — CID 82859981

IUPAC1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
SMILESCOc1cc(N/C(N)=N/CC(C)C)ccc1Br
InChIInChI=1S/C12H18BrN3O/c1-8(2)7-15-12(14)16-9-4-5-10(13)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyXVKIFAONILJXJW-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.84
Rot. Bonds4

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

1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 82859981) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
PubChem CID82859981
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
SMILESCOc1cc(N/C(N)=N/CC(C)C)ccc1Br
InChIInChI=1S/C12H18BrN3O/c1-8(2)7-15-12(14)16-9-4-5-10(13)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H3,14,15,16)
InChIKeyXVKIFAONILJXJW-UHFFFAOYSA-N
XLogP2.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.84
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'}

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Related Compounds

1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
2-(4-bromo-3-methoxyanilino)-N'-hydroxypropanimidamide
CID 82867913
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine (CID 82859981) is 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine is COc1cc(N/C(N)=N/CC(C)C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is XVKIFAONILJXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8(2)7-15-12(14)16-9-4-5-10(13)11(6-9)17-3/h4-6,8H,7H2,1-3H3,(H3,14,15,16).
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine?
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 300.20 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 82859981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).