1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine

C10H21N3O2 — CID 106102003

IUPAC1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C10H21N3O2/c1-9(2,3)13-8(11)12-6-10(14)4-5-15-7-10/h14H,4-7H2,1-3H3,(H3,11,12,13)
InChIKeyMHCLUGMPIHQSBJ-UHFFFAOYSA-N
MW215.30 g/mol
LogP-0.16
Rot. Bonds2

About 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine

1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine (PubChem CID 106102003) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
PubChem CID106102003
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Name1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C10H21N3O2/c1-9(2,3)13-8(11)12-6-10(14)4-5-15-7-10/h14H,4-7H2,1-3H3,(H3,11,12,13)
InChIKeyMHCLUGMPIHQSBJ-UHFFFAOYSA-N
XLogP-0.16
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine (CID 106102003) is 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine is CC(C)(C)N/C(N)=N/CC1(O)CCOC1.
What is the InChIKey of 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The InChIKey is MHCLUGMPIHQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-9(2,3)13-8(11)12-6-10(14)4-5-15-7-10/h14H,4-7H2,1-3H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine has a molecular weight of 215.30 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 106102003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).