1-butyl-1-(4-hydroxybutyl)guanidine

C9H21N3O — CID 138104972

IUPAC1-butyl-1-(4-hydroxybutyl)guanidine
SMILES[H]/N=C(\N)N(CCCC)CCCCO
InChIInChI=1S/C9H21N3O/c1-2-3-6-12(9(10)11)7-4-5-8-13/h13H,2-8H2,1H3,(H3,10,11)
InChIKeyKVKJQQKFHSBEKY-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.75
Rot. Bonds7

About 1-butyl-1-(4-hydroxybutyl)guanidine

1-butyl-1-(4-hydroxybutyl)guanidine (PubChem CID 138104972) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-butyl-1-(4-hydroxybutyl)guanidine.

Molecular Properties

Compound Name1-butyl-1-(4-hydroxybutyl)guanidine
PubChem CID138104972
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-butyl-1-(4-hydroxybutyl)guanidine
SMILES[H]/N=C(\N)N(CCCC)CCCCO
InChIInChI=1S/C9H21N3O/c1-2-3-6-12(9(10)11)7-4-5-8-13/h13H,2-8H2,1H3,(H3,10,11)
InChIKeyKVKJQQKFHSBEKY-UHFFFAOYSA-N
XLogP0.75
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-butyl-1-(4-hydroxybutyl)guanidine?
The IUPAC name of 1-butyl-1-(4-hydroxybutyl)guanidine (CID 138104972) is 1-butyl-1-(4-hydroxybutyl)guanidine.
What is the SMILES notation for 1-butyl-1-(4-hydroxybutyl)guanidine?
The canonical SMILES for 1-butyl-1-(4-hydroxybutyl)guanidine is [H]/N=C(\N)N(CCCC)CCCCO.
What is the InChIKey of 1-butyl-1-(4-hydroxybutyl)guanidine?
The InChIKey is KVKJQQKFHSBEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-2-3-6-12(9(10)11)7-4-5-8-13/h13H,2-8H2,1H3,(H3,10,11).
What are the key properties of 1-butyl-1-(4-hydroxybutyl)guanidine?
1-butyl-1-(4-hydroxybutyl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(4-hydroxybutyl)guanidine is sourced from PubChem (CID 138104972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).