2-[4-(1H-pyrrol-3-yl)butyl]guanidine

C9H16N4 — CID 95435957

IUPAC2-[4-(1H-pyrrol-3-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1cc[nH]c1
InChIInChI=1S/C9H16N4/c10-9(11)13-5-2-1-3-8-4-6-12-7-8/h4,6-7,12H,1-3,5H2,(H4,10,11,13)
InChIKeyLKBVPZABFUSLGT-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.61
Rot. Bonds5

About 2-[4-(1H-pyrrol-3-yl)butyl]guanidine

2-[4-(1H-pyrrol-3-yl)butyl]guanidine (PubChem CID 95435957) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[4-(1H-pyrrol-3-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(1H-pyrrol-3-yl)butyl]guanidine
PubChem CID95435957
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-[4-(1H-pyrrol-3-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1cc[nH]c1
InChIInChI=1S/C9H16N4/c10-9(11)13-5-2-1-3-8-4-6-12-7-8/h4,6-7,12H,1-3,5H2,(H4,10,11,13)
InChIKeyLKBVPZABFUSLGT-UHFFFAOYSA-N
XLogP0.61
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.61
H-Bond Donors ≤ 53
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

2-[4-(4-fluorophenyl)butyl]guanidine
CID 95440579
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
2-[3-(4-methylphenyl)propyl]guanidine
CID 95436878
N'-methyl-4-(1H-pyrrol-3-yl)butanehydrazide
CID 116846512
2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
CID 95448839
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
2-[4-(3-phenylmethoxyphenyl)butyl]guanidine
CID 158768740
2-(4-aminobutyl)guanidine
CID 22560045
2-(4-iodobutyl)guanidine
CID 155000477
2-[2-(diaminomethylideneamino)ethyl]guanidine
CID 25831
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
N-ethyl-2-(1H-pyrrol-3-yl)ethanamine
CID 82490381

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrrol-3-yl)butyl]guanidine?
The IUPAC name of 2-[4-(1H-pyrrol-3-yl)butyl]guanidine (CID 95435957) is 2-[4-(1H-pyrrol-3-yl)butyl]guanidine.
What is the SMILES notation for 2-[4-(1H-pyrrol-3-yl)butyl]guanidine?
The canonical SMILES for 2-[4-(1H-pyrrol-3-yl)butyl]guanidine is NC(N)=NCCCCc1cc[nH]c1.
What is the InChIKey of 2-[4-(1H-pyrrol-3-yl)butyl]guanidine?
The InChIKey is LKBVPZABFUSLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c10-9(11)13-5-2-1-3-8-4-6-12-7-8/h4,6-7,12H,1-3,5H2,(H4,10,11,13).
What are the key properties of 2-[4-(1H-pyrrol-3-yl)butyl]guanidine?
2-[4-(1H-pyrrol-3-yl)butyl]guanidine has a molecular weight of 180.25 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrrol-3-yl)butyl]guanidine is sourced from PubChem (CID 95435957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).