1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine

C14H20BrN3 — CID 111096189

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3/c1-2-3-8-17-14(16)18-13-9-12(13)10-4-6-11(15)7-5-10/h4-7,12-13H,2-3,8-9H2,1H3,(H3,16,17,18)
InChIKeyOXOUUOOGJGNXAJ-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.01
Rot. Bonds5

About 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine

1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine (PubChem CID 111096189) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
PubChem CID111096189
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrN3/c1-2-3-8-17-14(16)18-13-9-12(13)10-4-6-11(15)7-5-10/h4-7,12-13H,2-3,8-9H2,1H3,(H3,16,17,18)
InChIKeyOXOUUOOGJGNXAJ-UHFFFAOYSA-N
XLogP3.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-(4-bromophenyl)cyclopropyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111096214
2-(3-ethoxypropyl)-1-(2-phenylcyclopropyl)guanidine
CID 111046101
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
2-(3-ethoxypropyl)-1-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818787
1-[2-(4-bromophenyl)cyclopropyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110975421
3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111159276
2-butyl-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111152146
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-[2-(4-bromophenyl)cyclopropyl]-2-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894878
2-(3-morpholin-4-ylpropyl)-1-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046104
N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-hydroxypiperidine-1-carboximidamide
CID 111321640
1-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 120606113

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine (CID 111096189) is 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine is CCCC/N=C(\N)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine?
The InChIKey is OXOUUOOGJGNXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-2-3-8-17-14(16)18-13-9-12(13)10-4-6-11(15)7-5-10/h4-7,12-13H,2-3,8-9H2,1H3,(H3,16,17,18).
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine?
1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine has a molecular weight of 310.24 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine is sourced from PubChem (CID 111096189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).