3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine

C9H21N3O — CID 170098018

IUPAC3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine
SMILESCC(C)CCC/N=C(/NO)N(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)6-5-7-10-9(11-13)12(3)4/h8,13H,5-7H2,1-4H3,(H,10,11)
InChIKeyGSKIYHPGKOUCOG-UHFFFAOYSA-N
MW187.29 g/mol
LogP1.32
Rot. Bonds4

About 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine

3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine (PubChem CID 170098018) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine.

Molecular Properties

Compound Name3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine
PubChem CID170098018
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine
SMILESCC(C)CCC/N=C(/NO)N(C)C
InChIInChI=1S/C9H21N3O/c1-8(2)6-5-7-10-9(11-13)12(3)4/h8,13H,5-7H2,1-4H3,(H,10,11)
InChIKeyGSKIYHPGKOUCOG-UHFFFAOYSA-N
XLogP1.32
TPSA47.86 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 ≤ 51.32
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine?
The IUPAC name of 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine (CID 170098018) is 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine.
What is the SMILES notation for 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine?
The canonical SMILES for 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine is CC(C)CCC/N=C(/NO)N(C)C.
What is the InChIKey of 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine?
The InChIKey is GSKIYHPGKOUCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-8(2)6-5-7-10-9(11-13)12(3)4/h8,13H,5-7H2,1-4H3,(H,10,11).
What are the key properties of 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine?
3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,1-dimethyl-2-(4-methylpentyl)guanidine is sourced from PubChem (CID 170098018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).