1-(1-hydroxybutan-2-yl)-2-methylguanidine

C6H15N3O — CID 62359526

IUPAC1-(1-hydroxybutan-2-yl)-2-methylguanidine
SMILESCCC(CO)N/C(N)=N/C
InChIInChI=1S/C6H15N3O/c1-3-5(4-10)9-6(7)8-2/h5,10H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyWIVFZBGUMWUZQC-UHFFFAOYSA-N
MW145.21 g/mol
LogP-0.71
Rot. Bonds3

About 1-(1-hydroxybutan-2-yl)-2-methylguanidine

1-(1-hydroxybutan-2-yl)-2-methylguanidine (PubChem CID 62359526) has the molecular formula C6H15N3O and a molecular weight of 145.21 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-2-methylguanidine
PubChem CID62359526
Molecular FormulaC6H15N3O
Molecular Weight145.21 g/mol
Exact Mass145.12
IUPAC Name1-(1-hydroxybutan-2-yl)-2-methylguanidine
SMILESCCC(CO)N/C(N)=N/C
InChIInChI=1S/C6H15N3O/c1-3-5(4-10)9-6(7)8-2/h5,10H,3-4H2,1-2H3,(H3,7,8,9)
InChIKeyWIVFZBGUMWUZQC-UHFFFAOYSA-N
XLogP-0.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
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': '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-(1-hydroxybutan-2-yl)-2-methylguanidine?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-2-methylguanidine (CID 62359526) is 1-(1-hydroxybutan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-2-methylguanidine is CCC(CO)N/C(N)=N/C.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-2-methylguanidine?
The InChIKey is WIVFZBGUMWUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O/c1-3-5(4-10)9-6(7)8-2/h5,10H,3-4H2,1-2H3,(H3,7,8,9).
What are the key properties of 1-(1-hydroxybutan-2-yl)-2-methylguanidine?
1-(1-hydroxybutan-2-yl)-2-methylguanidine has a molecular weight of 145.21 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-2-methylguanidine is sourced from PubChem (CID 62359526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).