1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one

C21H43NO2 — CID 175471785

IUPAC1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(CO)CNC(C)(C)C
InChIInChI=1S/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(18-23)17-22-21(2,3)4/h19,22-23H,5-18H2,1-4H3
InChIKeyFGMLONDHMDKVCM-UHFFFAOYSA-N
MW341.58 g/mol
LogP5.25
Rot. Bonds16

About 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one

1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one (PubChem CID 175471785) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one.

Molecular Properties

Compound Name1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one
PubChem CID175471785
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(CO)CNC(C)(C)C
InChIInChI=1S/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(18-23)17-22-21(2,3)4/h19,22-23H,5-18H2,1-4H3
InChIKeyFGMLONDHMDKVCM-UHFFFAOYSA-N
XLogP5.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one?
The IUPAC name of 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one (CID 175471785) is 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one.
What is the SMILES notation for 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one?
The canonical SMILES for 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one is CCCCCCCCCCCCCC(=O)C(CO)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one?
The InChIKey is FGMLONDHMDKVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(18-23)17-22-21(2,3)4/h19,22-23H,5-18H2,1-4H3.
What are the key properties of 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one?
1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one has a molecular weight of 341.58 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-2-(hydroxymethyl)hexadecan-3-one is sourced from PubChem (CID 175471785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).