1,2-bis(4-hydroxybutyl)guanidine

C9H21N3O2 — CID 23104019

IUPAC1,2-bis(4-hydroxybutyl)guanidine
SMILESN/C(=N\CCCCO)NCCCCO
InChIInChI=1S/C9H21N3O2/c10-9(11-5-1-3-7-13)12-6-2-4-8-14/h13-14H,1-8H2,(H3,10,11,12)
InChIKeyJUQCVWNFGLULSI-UHFFFAOYSA-N
MW203.29 g/mol
LogP-0.56
Rot. Bonds8

About 1,2-bis(4-hydroxybutyl)guanidine

1,2-bis(4-hydroxybutyl)guanidine (PubChem CID 23104019) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1,2-bis(4-hydroxybutyl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-hydroxybutyl)guanidine
PubChem CID23104019
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC Name1,2-bis(4-hydroxybutyl)guanidine
SMILESN/C(=N\CCCCO)NCCCCO
InChIInChI=1S/C9H21N3O2/c10-9(11-5-1-3-7-13)12-6-2-4-8-14/h13-14H,1-8H2,(H3,10,11,12)
InChIKeyJUQCVWNFGLULSI-UHFFFAOYSA-N
XLogP-0.56
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 5-0.56
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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Related Compounds

CID 23103952
CID 23103952
CID 23103930
CID 23103930
CID 23103974
CID 23103974
CID 23104049
CID 23104049
CID 60082651
CID 60082651
CID 118456417
CID 118456417
CID 139835363
CID 139835363
CID 140292025
CID 140292025
CID 153547807
CID 153547807
CID 62362401
CID 62362401
CID 62362682
CID 62362682
CID 64911705
CID 64911705

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-hydroxybutyl)guanidine?
The IUPAC name of 1,2-bis(4-hydroxybutyl)guanidine (CID 23104019) is 1,2-bis(4-hydroxybutyl)guanidine.
What is the SMILES notation for 1,2-bis(4-hydroxybutyl)guanidine?
The canonical SMILES for 1,2-bis(4-hydroxybutyl)guanidine is N/C(=N\CCCCO)NCCCCO.
What is the InChIKey of 1,2-bis(4-hydroxybutyl)guanidine?
The InChIKey is JUQCVWNFGLULSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c10-9(11-5-1-3-7-13)12-6-2-4-8-14/h13-14H,1-8H2,(H3,10,11,12).
What are the key properties of 1,2-bis(4-hydroxybutyl)guanidine?
1,2-bis(4-hydroxybutyl)guanidine has a molecular weight of 203.29 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-hydroxybutyl)guanidine is sourced from PubChem (CID 23104019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).