1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine

C12H19BrN4O — CID 107581236

IUPAC1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C12H19BrN4O/c1-9-6-10(13)8-11(7-9)16-12(17-14)15-4-3-5-18-2/h6-8H,3-5,14H2,1-2H3,(H2,15,16,17)
InChIKeySUUFWPVMJVSPHQ-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.03
Rot. Bonds5

About 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine

1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine (PubChem CID 107581236) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
PubChem CID107581236
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)Nc1cc(C)cc(Br)c1
InChIInChI=1S/C12H19BrN4O/c1-9-6-10(13)8-11(7-9)16-12(17-14)15-4-3-5-18-2/h6-8H,3-5,14H2,1-2H3,(H2,15,16,17)
InChIKeySUUFWPVMJVSPHQ-UHFFFAOYSA-N
XLogP2.03
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3-bromo-5-methylphenyl)-2-ethylguanidine
CID 107581228
1-amino-2-(3-methoxypropyl)-3-(3,4,5-trifluorophenyl)guanidine
CID 116511165
1-amino-3-(3-bromo-4-chlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116515767
1-amino-2-(3-methoxypropyl)-3-pyrimidin-5-ylguanidine
CID 107590564
1-amino-3-(3-fluoro-4-methoxyphenyl)-2-(3-methoxypropyl)guanidine
CID 116513187
1-amino-3-(2,5-dichlorophenyl)-2-(3-methoxypropyl)guanidine
CID 116511445
1-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)guanidine
CID 116513750
1-amino-3-(2-bromo-4,6-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 104887695
1-amino-3-(3,5-difluorophenyl)-2-(3-ethoxypropyl)guanidine
CID 116512516
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 116511680
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine (CID 107581236) is 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine is COCCC/N=C(\NN)Nc1cc(C)cc(Br)c1.
What is the InChIKey of 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine?
The InChIKey is SUUFWPVMJVSPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-9-6-10(13)8-11(7-9)16-12(17-14)15-4-3-5-18-2/h6-8H,3-5,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine?
1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine has a molecular weight of 315.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-bromo-5-methylphenyl)-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 107581236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).