2-[4-(hydroxymethyl)hexyl]guanidine

C8H19N3O — CID 88928273

IUPAC2-[4-(hydroxymethyl)hexyl]guanidine
SMILESCCC(CO)CCCN=C(N)N
InChIInChI=1S/C8H19N3O/c1-2-7(6-12)4-3-5-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11)
InChIKeyLCPODWNANOQIGF-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.06
Rot. Bonds6

About 2-[4-(hydroxymethyl)hexyl]guanidine

2-[4-(hydroxymethyl)hexyl]guanidine (PubChem CID 88928273) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)hexyl]guanidine.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)hexyl]guanidine
PubChem CID88928273
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name2-[4-(hydroxymethyl)hexyl]guanidine
SMILESCCC(CO)CCCN=C(N)N
InChIInChI=1S/C8H19N3O/c1-2-7(6-12)4-3-5-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11)
InChIKeyLCPODWNANOQIGF-UHFFFAOYSA-N
XLogP0.06
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(4-butyloctyl)guanidine
CID 167172231
(2R)-5-azido-2-ethylpentan-1-ol
CID 134846588
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
ethane;2-(4-methylpentyl)guanidine
CID 170602256
1-Hexanol, 2-ethyl-, magnesium salt (2:1)
CID 74764164
2-ethylhexan-1-ol;iron
CID 22477032
2-(4-aminoheptyl)guanidine;dihydrochloride
CID 167727612
CID 159249113
CID 159249113
2-ethylhexan-1-ol;zirconium;trihydrochloride
CID 173397810
2-ethyldodecan-1-ol
CID 545553
2-[(4R)-4-amino-6-ethyl-5-oxooctyl]guanidine
CID 146421997

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)hexyl]guanidine?
The IUPAC name of 2-[4-(hydroxymethyl)hexyl]guanidine (CID 88928273) is 2-[4-(hydroxymethyl)hexyl]guanidine.
What is the SMILES notation for 2-[4-(hydroxymethyl)hexyl]guanidine?
The canonical SMILES for 2-[4-(hydroxymethyl)hexyl]guanidine is CCC(CO)CCCN=C(N)N.
What is the InChIKey of 2-[4-(hydroxymethyl)hexyl]guanidine?
The InChIKey is LCPODWNANOQIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-2-7(6-12)4-3-5-11-8(9)10/h7,12H,2-6H2,1H3,(H4,9,10,11).
What are the key properties of 2-[4-(hydroxymethyl)hexyl]guanidine?
2-[4-(hydroxymethyl)hexyl]guanidine has a molecular weight of 173.26 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)hexyl]guanidine is sourced from PubChem (CID 88928273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).