1-amino-3-(2-bromophenyl)-2-butylguanidine

C11H17BrN4 — CID 116512329

IUPAC1-amino-3-(2-bromophenyl)-2-butylguanidine
SMILESCCCC/N=C(\NN)Nc1ccccc1Br
InChIInChI=1S/C11H17BrN4/c1-2-3-8-14-11(16-13)15-10-7-5-4-6-9(10)12/h4-7H,2-3,8,13H2,1H3,(H2,14,15,16)
InChIKeyARINXFVGVKIJLW-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.48
Rot. Bonds4

About 1-amino-3-(2-bromophenyl)-2-butylguanidine

1-amino-3-(2-bromophenyl)-2-butylguanidine (PubChem CID 116512329) has the molecular formula C11H17BrN4 and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-amino-3-(2-bromophenyl)-2-butylguanidine.

Molecular Properties

Compound Name1-amino-3-(2-bromophenyl)-2-butylguanidine
PubChem CID116512329
Molecular FormulaC11H17BrN4
Molecular Weight285.19 g/mol
Exact Mass284.06
IUPAC Name1-amino-3-(2-bromophenyl)-2-butylguanidine
SMILESCCCC/N=C(\NN)Nc1ccccc1Br
InChIInChI=1S/C11H17BrN4/c1-2-3-8-14-11(16-13)15-10-7-5-4-6-9(10)12/h4-7H,2-3,8,13H2,1H3,(H2,14,15,16)
InChIKeyARINXFVGVKIJLW-UHFFFAOYSA-N
XLogP2.48
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-bromo-4-fluorophenyl)-2-butylguanidine
CID 116512697
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-2-butyl-3-[2-(2-methoxyethyl)phenyl]guanidine
CID 102909057
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775
1-amino-2-butyl-3-(2,5-dichlorophenyl)guanidine
CID 116511440
1-amino-2-butyl-3-(5-iodo-2-methylphenyl)guanidine
CID 114258213
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine
CID 116511816
1-amino-3-[2-(2-methoxyethyl)phenyl]-2-propylguanidine
CID 102909060
1-amino-3-(5-bromo-2-fluorophenyl)-2-propylguanidine
CID 116513335
1-amino-3-(2-ethoxyphenyl)-2-(2-methoxyethyl)guanidine
CID 116511618

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromophenyl)-2-butylguanidine?
The IUPAC name of 1-amino-3-(2-bromophenyl)-2-butylguanidine (CID 116512329) is 1-amino-3-(2-bromophenyl)-2-butylguanidine.
What is the SMILES notation for 1-amino-3-(2-bromophenyl)-2-butylguanidine?
The canonical SMILES for 1-amino-3-(2-bromophenyl)-2-butylguanidine is CCCC/N=C(\NN)Nc1ccccc1Br.
What is the InChIKey of 1-amino-3-(2-bromophenyl)-2-butylguanidine?
The InChIKey is ARINXFVGVKIJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4/c1-2-3-8-14-11(16-13)15-10-7-5-4-6-9(10)12/h4-7H,2-3,8,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(2-bromophenyl)-2-butylguanidine?
1-amino-3-(2-bromophenyl)-2-butylguanidine has a molecular weight of 285.19 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromophenyl)-2-butylguanidine is sourced from PubChem (CID 116512329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).