1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine

C11H22N6 — CID 116516477

IUPAC1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
SMILESCCCCN/C(=N\CCCc1ncc[nH]1)NN
InChIInChI=1S/C11H22N6/c1-2-3-6-15-11(17-12)16-7-4-5-10-13-8-9-14-10/h8-9H,2-7,12H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyBJEPNMBGHJLYQS-UHFFFAOYSA-N
MW238.34 g/mol
LogP0.55
Rot. Bonds7

About 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine

1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine (PubChem CID 116516477) has the molecular formula C11H22N6 and a molecular weight of 238.34 g/mol. Its IUPAC name is 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
PubChem CID116516477
Molecular FormulaC11H22N6
Molecular Weight238.34 g/mol
Exact Mass238.19
IUPAC Name1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
SMILESCCCCN/C(=N\CCCc1ncc[nH]1)NN
InChIInChI=1S/C11H22N6/c1-2-3-6-15-11(17-12)16-7-4-5-10-13-8-9-14-10/h8-9H,2-7,12H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyBJEPNMBGHJLYQS-UHFFFAOYSA-N
XLogP0.55
TPSA91.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-amino-2,3-dibutylguanidine
CID 116511844
1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine
CID 116516466
2-octadecyl-1H-imidazole
CID 54221067
1-amino-3-ethyl-2-[3-(1H-1,2,4-triazol-5-yl)propyl]guanidine
CID 104886918
1-amino-2-butyl-3-[2-(1-methylimidazol-2-yl)ethyl]guanidine
CID 116514693
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-butyl-1H-imidazole;cyclohexane
CID 173413359
2-hexadecyl-1H-imidazole;urea
CID 174763574
1-amino-3-butyl-2-(4-methylsulfanylbutyl)guanidine
CID 104888513
1-amino-3-hexyl-2-propylguanidine
CID 104886641
1-amino-3-butyl-2-(7-methyloctyl)guanidine
CID 114004522
N,N-bis[3-(1H-imidazol-2-yl)propyl]butan-1-amine
CID 140833512

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine?
The IUPAC name of 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine (CID 116516477) is 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine is CCCCN/C(=N\CCCc1ncc[nH]1)NN.
What is the InChIKey of 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine?
The InChIKey is BJEPNMBGHJLYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6/c1-2-3-6-15-11(17-12)16-7-4-5-10-13-8-9-14-10/h8-9H,2-7,12H2,1H3,(H,13,14)(H2,15,16,17).
What are the key properties of 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine?
1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine has a molecular weight of 238.34 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine is sourced from PubChem (CID 116516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).