2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine

C9H21N3O — CID 66108620

IUPAC2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine
SMILESCC(CCO)C/N=C(\N)NC(C)C
InChIInChI=1S/C9H21N3O/c1-7(2)12-9(10)11-6-8(3)4-5-13/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyAVDROQWQUCNGOJ-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.32
Rot. Bonds5

About 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine

2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine (PubChem CID 66108620) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine
PubChem CID66108620
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine
SMILESCC(CCO)C/N=C(\N)NC(C)C
InChIInChI=1S/C9H21N3O/c1-7(2)12-9(10)11-6-8(3)4-5-13/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyAVDROQWQUCNGOJ-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'}

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Related Compounds

2-(4-hydroxybutan-2-yl)-1-propan-2-ylguanidine
CID 83177574
2-(5-hydroxy-4-methylpentyl)-1-propan-2-ylguanidine
CID 106162010
2-(4-hydroxy-2,2-dimethylbutyl)-1-propan-2-ylguanidine
CID 106148866
2-(2-hydroxy-4,4-dimethylpentyl)-1-propan-2-ylguanidine
CID 107153084
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910
1-(4-hydroxybutan-2-yl)-2-propylguanidine
CID 83177933
2-(2-methyl-3-thiophen-2-ylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111820061
2-(5-hydroxy-2,2-dimethylpentyl)-1-propan-2-ylguanidine
CID 106148874
2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine
CID 106350427
1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
CID 79822616
tert-butyl N-[3-[[amino-(propan-2-ylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808767
2-[2-[cyclopropyl(methyl)amino]propyl]-1-propan-2-ylguanidine;hydroiodide
CID 111099070

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine (CID 66108620) is 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine is CC(CCO)C/N=C(\N)NC(C)C.
What is the InChIKey of 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine?
The InChIKey is AVDROQWQUCNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-7(2)12-9(10)11-6-8(3)4-5-13/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine?
2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine 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 2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 66108620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).