1-(4-hydroxybutyl)-2-methylguanidine

C6H15N3O — CID 23103952

IUPAC1-(4-hydroxybutyl)-2-methylguanidine
SMILESC/N=C(\N)NCCCCO
InChIInChI=1S/C6H15N3O/c1-8-6(7)9-4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9)
InChIKeyOTUNHDDEYODBQQ-UHFFFAOYSA-N
MW145.21 g/mol
LogP-0.71
Rot. Bonds4

About 1-(4-hydroxybutyl)-2-methylguanidine

1-(4-hydroxybutyl)-2-methylguanidine (PubChem CID 23103952) has the molecular formula C6H15N3O and a molecular weight of 145.21 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-2-methylguanidine
PubChem CID23103952
Molecular FormulaC6H15N3O
Molecular Weight145.21 g/mol
Exact Mass145.12
IUPAC Name1-(4-hydroxybutyl)-2-methylguanidine
SMILESC/N=C(\N)NCCCCO
InChIInChI=1S/C6H15N3O/c1-8-6(7)9-4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9)
InChIKeyOTUNHDDEYODBQQ-UHFFFAOYSA-N
XLogP-0.71
TPSA70.64 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 ≤ 5-0.71
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-(4-hydroxybutyl)-2-methylguanidine?
The IUPAC name of 1-(4-hydroxybutyl)-2-methylguanidine (CID 23103952) is 1-(4-hydroxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-(4-hydroxybutyl)-2-methylguanidine?
The canonical SMILES for 1-(4-hydroxybutyl)-2-methylguanidine is C/N=C(\N)NCCCCO.
What is the InChIKey of 1-(4-hydroxybutyl)-2-methylguanidine?
The InChIKey is OTUNHDDEYODBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O/c1-8-6(7)9-4-2-3-5-10/h10H,2-5H2,1H3,(H3,7,8,9).
What are the key properties of 1-(4-hydroxybutyl)-2-methylguanidine?
1-(4-hydroxybutyl)-2-methylguanidine has a molecular weight of 145.21 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-2-methylguanidine is sourced from PubChem (CID 23103952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).