1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine

C11H15BrN4O — CID 116515381

IUPAC1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
SMILESCOc1ccc(N/C(=N/C2CC2)NN)cc1Br
InChIInChI=1S/C11H15BrN4O/c1-17-10-5-4-8(6-9(10)12)15-11(16-13)14-7-2-3-7/h4-7H,2-3,13H2,1H3,(H2,14,15,16)
InChIKeySKYOZQLYBSPUMA-UHFFFAOYSA-N
MW299.17 g/mol
LogP1.85
Rot. Bonds3

About 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine

1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine (PubChem CID 116515381) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
PubChem CID116515381
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC Name1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
SMILESCOc1ccc(N/C(=N/C2CC2)NN)cc1Br
InChIInChI=1S/C11H15BrN4O/c1-17-10-5-4-8(6-9(10)12)15-11(16-13)14-7-2-3-7/h4-7H,2-3,13H2,1H3,(H2,14,15,16)
InChIKeySKYOZQLYBSPUMA-UHFFFAOYSA-N
XLogP1.85
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-4-methoxyphenyl)-2-phenylguanidine
CID 116515380
1-amino-2-cyclohexyl-3-(4-fluoro-3-methoxyphenyl)guanidine
CID 114841236
1-amino-2-cyclohexyl-3-(4-methoxyphenyl)guanidine
CID 116511370
1-amino-2-cyclohexyl-3-(2-methoxy-5-methylphenyl)guanidine
CID 116512151
1-amino-3-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116515518
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
CID 116511344
1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
CID 116511301
1-amino-2-cyclopentyl-3-(4-fluoro-2-methoxyphenyl)guanidine
CID 116514289
1-amino-2-cyclopentyl-3-(4-methylphenyl)guanidine
CID 116512584
2-cyclobutyl-1-(3,4-dimethoxyphenyl)guanidine
CID 119146747
1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
CID 116514298

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine?
The IUPAC name of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine (CID 116515381) is 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine.
What is the SMILES notation for 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine?
The canonical SMILES for 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine is COc1ccc(N/C(=N/C2CC2)NN)cc1Br.
What is the InChIKey of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine?
The InChIKey is SKYOZQLYBSPUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-17-10-5-4-8(6-9(10)12)15-11(16-13)14-7-2-3-7/h4-7H,2-3,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine?
1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine has a molecular weight of 299.17 g/mol, XLogP of 1.85, 3 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-4-methoxyphenyl)-2-cyclopropylguanidine is sourced from PubChem (CID 116515381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).