1,2-bis(2-hydroxybutyl)guanidine

C9H21N3O2 — CID 139835363

IUPAC1,2-bis(2-hydroxybutyl)guanidine
SMILESCCC(O)C/N=C(\N)NCC(O)CC
InChIInChI=1S/C9H21N3O2/c1-3-7(13)5-11-9(10)12-6-8(14)4-2/h7-8,13-14H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyZQRYQFJCRVDMRU-UHFFFAOYSA-N
MW203.29 g/mol
LogP-0.57
Rot. Bonds6

About 1,2-bis(2-hydroxybutyl)guanidine

1,2-bis(2-hydroxybutyl)guanidine (PubChem CID 139835363) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,2-bis(2-hydroxybutyl)guanidine.

Molecular Properties

Compound Name1,2-bis(2-hydroxybutyl)guanidine
PubChem CID139835363
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC Name1,2-bis(2-hydroxybutyl)guanidine
SMILESCCC(O)C/N=C(\N)NCC(O)CC
InChIInChI=1S/C9H21N3O2/c1-3-7(13)5-11-9(10)12-6-8(14)4-2/h7-8,13-14H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyZQRYQFJCRVDMRU-UHFFFAOYSA-N
XLogP-0.57
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,2-bis(2-hydroxybutyl)guanidine?
The IUPAC name of 1,2-bis(2-hydroxybutyl)guanidine (CID 139835363) is 1,2-bis(2-hydroxybutyl)guanidine.
What is the SMILES notation for 1,2-bis(2-hydroxybutyl)guanidine?
The canonical SMILES for 1,2-bis(2-hydroxybutyl)guanidine is CCC(O)C/N=C(\N)NCC(O)CC.
What is the InChIKey of 1,2-bis(2-hydroxybutyl)guanidine?
The InChIKey is ZQRYQFJCRVDMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-3-7(13)5-11-9(10)12-6-8(14)4-2/h7-8,13-14H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 1,2-bis(2-hydroxybutyl)guanidine?
1,2-bis(2-hydroxybutyl)guanidine has a molecular weight of 203.29 g/mol, XLogP of -0.57, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-hydroxybutyl)guanidine is sourced from PubChem (CID 139835363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).