2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine

C11H25N3O — CID 118456417

IUPAC2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCCO)NC(C)C
InChIInChI=1S/C11H25N3O/c1-9(2)13-11(14-10(3)4)12-7-5-6-8-15/h9-10,15H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyBROQRWQSQMHQMW-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.11
Rot. Bonds6

About 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine

2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine (PubChem CID 118456417) has the molecular formula C11H25N3O and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine
PubChem CID118456417
Molecular FormulaC11H25N3O
Molecular Weight215.34 g/mol
Exact Mass215.20
IUPAC Name2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCCO)NC(C)C
InChIInChI=1S/C11H25N3O/c1-9(2)13-11(14-10(3)4)12-7-5-6-8-15/h9-10,15H,5-8H2,1-4H3,(H2,12,13,14)
InChIKeyBROQRWQSQMHQMW-UHFFFAOYSA-N
XLogP1.11
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine (CID 118456417) is 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine is CC(C)NC(=NCCCCO)NC(C)C.
What is the InChIKey of 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine?
The InChIKey is BROQRWQSQMHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O/c1-9(2)13-11(14-10(3)4)12-7-5-6-8-15/h9-10,15H,5-8H2,1-4H3,(H2,12,13,14).
What are the key properties of 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine?
2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine has a molecular weight of 215.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 118456417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).