2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine

C15H23BrN4 — CID 111082081

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C15H23BrN4/c1-2-7-18-15(17)19-10-12-6-8-20(11-12)14-5-3-4-13(16)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3,(H3,17,18,19)
InChIKeyJNQNOYDCPXJCAB-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.59
Rot. Bonds5

About 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine (PubChem CID 111082081) has the molecular formula C15H23BrN4 and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
PubChem CID111082081
Molecular FormulaC15H23BrN4
Molecular Weight339.28 g/mol
Exact Mass338.11
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C15H23BrN4/c1-2-7-18-15(17)19-10-12-6-8-20(11-12)14-5-3-4-13(16)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3,(H3,17,18,19)
InChIKeyJNQNOYDCPXJCAB-UHFFFAOYSA-N
XLogP2.59
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylguanidine
CID 111065706
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111082097
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111082127
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599584
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188307

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine (CID 111082081) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine is CCCN/C(N)=N/CC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine?
The InChIKey is JNQNOYDCPXJCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4/c1-2-7-18-15(17)19-10-12-6-8-20(11-12)14-5-3-4-13(16)9-14/h3-5,9,12H,2,6-8,10-11H2,1H3,(H3,17,18,19).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine has a molecular weight of 339.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine is sourced from PubChem (CID 111082081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).