4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide

C12H25N3O — CID 65251068

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCC(CO)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,11(13)14)5-8-15-6-3-10(9-16)4-7-15/h10,16H,3-9H2,1-2H3,(H3,13,14)
InChIKeyPBCGPMGLGKBROE-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.04
Rot. Bonds5

About 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide

4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide (PubChem CID 65251068) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide
PubChem CID65251068
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCN1CCC(CO)CC1
InChIInChI=1S/C12H25N3O/c1-12(2,11(13)14)5-8-15-6-3-10(9-16)4-7-15/h10,16H,3-9H2,1-2H3,(H3,13,14)
InChIKeyPBCGPMGLGKBROE-UHFFFAOYSA-N
XLogP1.04
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.04
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 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide (CID 65251068) is 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide is [H]/N=C(\N)C(C)(C)CCN1CCC(CO)CC1.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide?
The InChIKey is PBCGPMGLGKBROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,11(13)14)5-8-15-6-3-10(9-16)4-7-15/h10,16H,3-9H2,1-2H3,(H3,13,14).
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide?
4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide has a molecular weight of 227.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 65251068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).