2-hydroxy-1,1-bis(2-methylpropyl)guanidine

C9H21N3O — CID 62481683

IUPAC2-hydroxy-1,1-bis(2-methylpropyl)guanidine
SMILESCC(C)CN(CC(C)C)/C(N)=N/O
InChIInChI=1S/C9H21N3O/c1-7(2)5-12(6-8(3)4)9(10)11-13/h7-8,13H,5-6H2,1-4H3,(H2,10,11)
InChIKeyLIOWAOPXCZLRRY-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.30
Rot. Bonds4

About 2-hydroxy-1,1-bis(2-methylpropyl)guanidine

2-hydroxy-1,1-bis(2-methylpropyl)guanidine (PubChem CID 62481683) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-hydroxy-1,1-bis(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-hydroxy-1,1-bis(2-methylpropyl)guanidine
PubChem CID62481683
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-hydroxy-1,1-bis(2-methylpropyl)guanidine
SMILESCC(C)CN(CC(C)C)/C(N)=N/O
InChIInChI=1S/C9H21N3O/c1-7(2)5-12(6-8(3)4)9(10)11-13/h7-8,13H,5-6H2,1-4H3,(H2,10,11)
InChIKeyLIOWAOPXCZLRRY-UHFFFAOYSA-N
XLogP1.30
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,1-bis(2-methylpropyl)guanidine?
The IUPAC name of 2-hydroxy-1,1-bis(2-methylpropyl)guanidine (CID 62481683) is 2-hydroxy-1,1-bis(2-methylpropyl)guanidine.
What is the SMILES notation for 2-hydroxy-1,1-bis(2-methylpropyl)guanidine?
The canonical SMILES for 2-hydroxy-1,1-bis(2-methylpropyl)guanidine is CC(C)CN(CC(C)C)/C(N)=N/O.
What is the InChIKey of 2-hydroxy-1,1-bis(2-methylpropyl)guanidine?
The InChIKey is LIOWAOPXCZLRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-7(2)5-12(6-8(3)4)9(10)11-13/h7-8,13H,5-6H2,1-4H3,(H2,10,11).
What are the key properties of 2-hydroxy-1,1-bis(2-methylpropyl)guanidine?
2-hydroxy-1,1-bis(2-methylpropyl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,1-bis(2-methylpropyl)guanidine is sourced from PubChem (CID 62481683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).