1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine

C9H21N3O — CID 62364171

IUPAC1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCCC(CO)N/C(N)=N/CC(C)C
InChIInChI=1S/C9H21N3O/c1-4-8(6-13)12-9(10)11-5-7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyCGVVFEHKPPVFGI-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.32
Rot. Bonds5

About 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine

1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine (PubChem CID 62364171) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine
PubChem CID62364171
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine
SMILESCCC(CO)N/C(N)=N/CC(C)C
InChIInChI=1S/C9H21N3O/c1-4-8(6-13)12-9(10)11-5-7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyCGVVFEHKPPVFGI-UHFFFAOYSA-N
XLogP0.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.32
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'}

Analyze 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine 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-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine (CID 62364171) is 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine is CCC(CO)N/C(N)=N/CC(C)C.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is CGVVFEHKPPVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-4-8(6-13)12-9(10)11-5-7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine?
1-(1-hydroxybutan-2-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 0.32, 5 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 62364171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).