1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide

C12H18BrN3O — CID 126812379

IUPAC1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
SMILESBr.N/C(=N\CCOc1ccccc1)NC1CC1
InChIInChI=1S/C12H17N3O.BrH/c13-12(15-10-6-7-10)14-8-9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H3,13,14,15);1H
InChIKeyRWKOYYQITFSROU-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.71
Rot. Bonds5

About 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide

1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide (PubChem CID 126812379) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
PubChem CID126812379
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
SMILESBr.N/C(=N\CCOc1ccccc1)NC1CC1
InChIInChI=1S/C12H17N3O.BrH/c13-12(15-10-6-7-10)14-8-9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H3,13,14,15);1H
InChIKeyRWKOYYQITFSROU-UHFFFAOYSA-N
XLogP1.71
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
1-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119117520
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
1-cyclopropyl-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine
CID 110917136
1-amino-3-cyclohexyl-2-(2-phenoxyethyl)guanidine
CID 116513778
2-[2-(2-tert-butylphenoxy)ethyl]-1-cyclopropylguanidine;hydroiodide
CID 111110200
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide?
The IUPAC name of 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide (CID 126812379) is 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide.
What is the SMILES notation for 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide?
The canonical SMILES for 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide is Br.N/C(=N\CCOc1ccccc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide?
The InChIKey is RWKOYYQITFSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.BrH/c13-12(15-10-6-7-10)14-8-9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9H2,(H3,13,14,15);1H.
What are the key properties of 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide?
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide has a molecular weight of 300.20 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide is sourced from PubChem (CID 126812379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).