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

C16H25BrN4 — CID 111226302

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN4/c1-3-8-19-16(18-2)20-11-13-7-9-21(12-13)15-6-4-5-14(17)10-15/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyBSDHTGHXVYNOFS-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.85
Rot. Bonds5

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

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine (PubChem CID 111226302) has the molecular formula C16H25BrN4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
PubChem CID111226302
Molecular FormulaC16H25BrN4
Molecular Weight353.31 g/mol
Exact Mass352.13
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H25BrN4/c1-3-8-19-16(18-2)20-11-13-7-9-21(12-13)15-6-4-5-14(17)10-15/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyBSDHTGHXVYNOFS-UHFFFAOYSA-N
XLogP2.85
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.85
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265243
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652372
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
1-[2-(4-methoxyphenoxy)ethyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine
CID 111410067
1-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005533
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111259381

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine (CID 111226302) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine?
The InChIKey is BSDHTGHXVYNOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4/c1-3-8-19-16(18-2)20-11-13-7-9-21(12-13)15-6-4-5-14(17)10-15/h4-6,10,13H,3,7-9,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine has a molecular weight of 353.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111226302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).