2-[4-(3-aminopropylamino)butyl]guanidine

C8H21N5 — CID 541551

IUPAC2-[4-(3-aminopropylamino)butyl]guanidine
SMILESNCCCNCCCCN=C(N)N
InChIInChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
InChIKeyXYCUJKFFVBCJEF-UHFFFAOYSA-N
MW187.29 g/mol
LogP-1.02
Rot. Bonds8

About 2-[4-(3-aminopropylamino)butyl]guanidine

2-[4-(3-aminopropylamino)butyl]guanidine (PubChem CID 541551) has the molecular formula C8H21N5 and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-[4-(3-aminopropylamino)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(3-aminopropylamino)butyl]guanidine
PubChem CID541551
Molecular FormulaC8H21N5
Molecular Weight187.29 g/mol
Exact Mass187.18
IUPAC Name2-[4-(3-aminopropylamino)butyl]guanidine
SMILESNCCCNCCCCN=C(N)N
InChIInChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)
InChIKeyXYCUJKFFVBCJEF-UHFFFAOYSA-N
XLogP-1.02
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropylamino)butyl]guanidine?
The IUPAC name of 2-[4-(3-aminopropylamino)butyl]guanidine (CID 541551) is 2-[4-(3-aminopropylamino)butyl]guanidine.
What is the SMILES notation for 2-[4-(3-aminopropylamino)butyl]guanidine?
The canonical SMILES for 2-[4-(3-aminopropylamino)butyl]guanidine is NCCCNCCCCN=C(N)N.
What is the InChIKey of 2-[4-(3-aminopropylamino)butyl]guanidine?
The InChIKey is XYCUJKFFVBCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13).
What are the key properties of 2-[4-(3-aminopropylamino)butyl]guanidine?
2-[4-(3-aminopropylamino)butyl]guanidine has a molecular weight of 187.29 g/mol, XLogP of -1.02, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropylamino)butyl]guanidine is sourced from PubChem (CID 541551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).