2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine

C16H25BrN4 — CID 111076708

IUPAC2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
SMILESCCCCN/C(N)=N/CC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H25BrN4/c1-2-3-9-19-16(18)20-11-13-8-10-21(12-13)15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H3,18,19,20)
InChIKeyHSAROKGTXHMQRZ-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.98
Rot. Bonds6

About 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine (PubChem CID 111076708) has the molecular formula C16H25BrN4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
PubChem CID111076708
Molecular FormulaC16H25BrN4
Molecular Weight353.31 g/mol
Exact Mass352.13
IUPAC Name2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
SMILESCCCCN/C(N)=N/CC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C16H25BrN4/c1-2-3-9-19-16(18)20-11-13-8-10-21(12-13)15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H3,18,19,20)
InChIKeyHSAROKGTXHMQRZ-UHFFFAOYSA-N
XLogP2.98
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.98
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

2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
2-[(1-phenylpyrrolidin-3-yl)methyl]-1-propylguanidine
CID 111065706
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-propylguanidine
CID 111082081
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111076729
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927009
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111599412

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine (CID 111076708) is 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine is CCCCN/C(N)=N/CC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine?
The InChIKey is HSAROKGTXHMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4/c1-2-3-9-19-16(18)20-11-13-8-10-21(12-13)15-6-4-14(17)5-7-15/h4-7,13H,2-3,8-12H2,1H3,(H3,18,19,20).
What are the key properties of 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine?
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine has a molecular weight of 353.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine is sourced from PubChem (CID 111076708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).