1-(2-hydroxy-2-methylbutyl)-2-methylguanidine

C7H17N3O — CID 62999063

IUPAC1-(2-hydroxy-2-methylbutyl)-2-methylguanidine
SMILESCCC(C)(O)CN/C(N)=N/C
InChIInChI=1S/C7H17N3O/c1-4-7(2,11)5-10-6(8)9-3/h11H,4-5H2,1-3H3,(H3,8,9,10)
InChIKeyLEDDLPBEEDPFST-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.32
Rot. Bonds3

About 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine

1-(2-hydroxy-2-methylbutyl)-2-methylguanidine (PubChem CID 62999063) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)-2-methylguanidine
PubChem CID62999063
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-(2-hydroxy-2-methylbutyl)-2-methylguanidine
SMILESCCC(C)(O)CN/C(N)=N/C
InChIInChI=1S/C7H17N3O/c1-4-7(2,11)5-10-6(8)9-3/h11H,4-5H2,1-3H3,(H3,8,9,10)
InChIKeyLEDDLPBEEDPFST-UHFFFAOYSA-N
XLogP-0.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-hydroxy-2-methylbutyl)-2-methylguanidine?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine (CID 62999063) is 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine is CCC(C)(O)CN/C(N)=N/C.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine?
The InChIKey is LEDDLPBEEDPFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-4-7(2,11)5-10-6(8)9-3/h11H,4-5H2,1-3H3,(H3,8,9,10).
What are the key properties of 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine?
1-(2-hydroxy-2-methylbutyl)-2-methylguanidine has a molecular weight of 159.23 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)-2-methylguanidine is sourced from PubChem (CID 62999063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).