1-[2-(hydroxymethyl)butyl]-2-methylguanidine

C7H17N3O — CID 21043785

IUPAC1-[2-(hydroxymethyl)butyl]-2-methylguanidine
SMILESCCC(CO)CN/C(N)=N/C
InChIInChI=1S/C7H17N3O/c1-3-6(5-11)4-10-7(8)9-2/h6,11H,3-5H2,1-2H3,(H3,8,9,10)
InChIKeyPQPZZDKFQVYYBA-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.46
Rot. Bonds4

About 1-[2-(hydroxymethyl)butyl]-2-methylguanidine

1-[2-(hydroxymethyl)butyl]-2-methylguanidine (PubChem CID 21043785) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)butyl]-2-methylguanidine
PubChem CID21043785
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-[2-(hydroxymethyl)butyl]-2-methylguanidine
SMILESCCC(CO)CN/C(N)=N/C
InChIInChI=1S/C7H17N3O/c1-3-6(5-11)4-10-7(8)9-2/h6,11H,3-5H2,1-2H3,(H3,8,9,10)
InChIKeyPQPZZDKFQVYYBA-UHFFFAOYSA-N
XLogP-0.46
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.46
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-(hydroxymethyl)butyl]-2-methylguanidine?
The IUPAC name of 1-[2-(hydroxymethyl)butyl]-2-methylguanidine (CID 21043785) is 1-[2-(hydroxymethyl)butyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(hydroxymethyl)butyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(hydroxymethyl)butyl]-2-methylguanidine is CCC(CO)CN/C(N)=N/C.
What is the InChIKey of 1-[2-(hydroxymethyl)butyl]-2-methylguanidine?
The InChIKey is PQPZZDKFQVYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-3-6(5-11)4-10-7(8)9-2/h6,11H,3-5H2,1-2H3,(H3,8,9,10).
What are the key properties of 1-[2-(hydroxymethyl)butyl]-2-methylguanidine?
1-[2-(hydroxymethyl)butyl]-2-methylguanidine has a molecular weight of 159.23 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)butyl]-2-methylguanidine is sourced from PubChem (CID 21043785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).