1-(4-hydroxybutyl)-1-methylguanidine

C6H15N3O — CID 18681355

IUPAC1-(4-hydroxybutyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCO
InChIInChI=1S/C6H15N3O/c1-9(6(7)8)4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8)
InChIKeyVLAKFUXUQOGSAG-UHFFFAOYSA-N
MW145.21 g/mol
LogP-0.42
Rot. Bonds4

About 1-(4-hydroxybutyl)-1-methylguanidine

1-(4-hydroxybutyl)-1-methylguanidine (PubChem CID 18681355) has the molecular formula C6H15N3O and a molecular weight of 145.21 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-1-methylguanidine.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-1-methylguanidine
PubChem CID18681355
Molecular FormulaC6H15N3O
Molecular Weight145.21 g/mol
Exact Mass145.12
IUPAC Name1-(4-hydroxybutyl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)CCCCO
InChIInChI=1S/C6H15N3O/c1-9(6(7)8)4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8)
InChIKeyVLAKFUXUQOGSAG-UHFFFAOYSA-N
XLogP-0.42
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 5-0.42
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'}

Analyze 1-(4-hydroxybutyl)-1-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-1-methylguanidine?
The IUPAC name of 1-(4-hydroxybutyl)-1-methylguanidine (CID 18681355) is 1-(4-hydroxybutyl)-1-methylguanidine.
What is the SMILES notation for 1-(4-hydroxybutyl)-1-methylguanidine?
The canonical SMILES for 1-(4-hydroxybutyl)-1-methylguanidine is [H]/N=C(\N)N(C)CCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-1-methylguanidine?
The InChIKey is VLAKFUXUQOGSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O/c1-9(6(7)8)4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8).
What are the key properties of 1-(4-hydroxybutyl)-1-methylguanidine?
1-(4-hydroxybutyl)-1-methylguanidine has a molecular weight of 145.21 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-1-methylguanidine is sourced from PubChem (CID 18681355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).