1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine

C14H21N5 — CID 116514258

IUPAC1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine
SMILESNN/C(=N/C1CCN2CCCC12)Nc1ccccc1
InChIInChI=1S/C14H21N5/c15-18-14(16-11-5-2-1-3-6-11)17-12-8-10-19-9-4-7-13(12)19/h1-3,5-6,12-13H,4,7-10,15H2,(H2,16,17,18)
InChIKeyYWMFHRDRHBUPDB-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.15
Rot. Bonds2

About 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine

1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine (PubChem CID 116514258) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine
PubChem CID116514258
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine
SMILESNN/C(=N/C1CCN2CCCC12)Nc1ccccc1
InChIInChI=1S/C14H21N5/c15-18-14(16-11-5-2-1-3-6-11)17-12-8-10-19-9-4-7-13(12)19/h1-3,5-6,12-13H,4,7-10,15H2,(H2,16,17,18)
InChIKeyYWMFHRDRHBUPDB-UHFFFAOYSA-N
XLogP1.15
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-phenylguanidine
CID 62369893
1-amino-2-(2,3-dimethylcyclopentyl)-3-phenylguanidine
CID 116515625
1-amino-2-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylguanidine
CID 106026185
1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
CID 116513399
1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
CID 116514298
N'-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)ethanimidamide
CID 63173030
1-amino-2-(cyclopentylmethyl)-3-phenylguanidine
CID 116513181
1-amino-2-cyclopropyl-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514981
2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1-hydroxyguanidine
CID 62483334
1-amino-3-phenyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 116515102
trans-(1R,2R)-N-phenyl-2-piperidin-1-ylcyclohexane-1-carboxamide
CID 125470128
N'-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)cyclopropanecarboximidamide
CID 63177285

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine?
The IUPAC name of 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine (CID 116514258) is 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine?
The canonical SMILES for 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine is NN/C(=N/C1CCN2CCCC12)Nc1ccccc1.
What is the InChIKey of 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine?
The InChIKey is YWMFHRDRHBUPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c15-18-14(16-11-5-2-1-3-6-11)17-12-8-10-19-9-4-7-13(12)19/h1-3,5-6,12-13H,4,7-10,15H2,(H2,16,17,18).
What are the key properties of 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine?
1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine has a molecular weight of 259.36 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine is sourced from PubChem (CID 116514258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).