2-(4,4-dihydroxybutyl)guanidine

C5H13N3O2 — CID 55289340

IUPAC2-(4,4-dihydroxybutyl)guanidine
SMILESNC(N)=NCCCC(O)O
InChIInChI=1S/C5H13N3O2/c6-5(7)8-3-1-2-4(9)10/h4,9-10H,1-3H2,(H4,6,7,8)
InChIKeyMKHKGDOSSKBKED-UHFFFAOYSA-N
MW147.18 g/mol
LogP-1.65
Rot. Bonds4

About 2-(4,4-dihydroxybutyl)guanidine

2-(4,4-dihydroxybutyl)guanidine (PubChem CID 55289340) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-(4,4-dihydroxybutyl)guanidine.

Molecular Properties

Compound Name2-(4,4-dihydroxybutyl)guanidine
PubChem CID55289340
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Name2-(4,4-dihydroxybutyl)guanidine
SMILESNC(N)=NCCCC(O)O
InChIInChI=1S/C5H13N3O2/c6-5(7)8-3-1-2-4(9)10/h4,9-10H,1-3H2,(H4,6,7,8)
InChIKeyMKHKGDOSSKBKED-UHFFFAOYSA-N
XLogP-1.65
TPSA104.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(4,4-dihydroxybutyl)guanidine?
The IUPAC name of 2-(4,4-dihydroxybutyl)guanidine (CID 55289340) is 2-(4,4-dihydroxybutyl)guanidine.
What is the SMILES notation for 2-(4,4-dihydroxybutyl)guanidine?
The canonical SMILES for 2-(4,4-dihydroxybutyl)guanidine is NC(N)=NCCCC(O)O.
What is the InChIKey of 2-(4,4-dihydroxybutyl)guanidine?
The InChIKey is MKHKGDOSSKBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c6-5(7)8-3-1-2-4(9)10/h4,9-10H,1-3H2,(H4,6,7,8).
What are the key properties of 2-(4,4-dihydroxybutyl)guanidine?
2-(4,4-dihydroxybutyl)guanidine has a molecular weight of 147.18 g/mol, XLogP of -1.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dihydroxybutyl)guanidine is sourced from PubChem (CID 55289340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).