4-(tert-butylamino)-2,2-dimethyloctan-3-one

C14H29NO — CID 20750297

IUPAC4-(tert-butylamino)-2,2-dimethyloctan-3-one
SMILESCCCCC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H29NO/c1-8-9-10-11(15-14(5,6)7)12(16)13(2,3)4/h11,15H,8-10H2,1-7H3
InChIKeyRMQRXHNBAHGWSP-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.55
Rot. Bonds5

About 4-(tert-butylamino)-2,2-dimethyloctan-3-one

4-(tert-butylamino)-2,2-dimethyloctan-3-one (PubChem CID 20750297) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2-dimethyloctan-3-one
PubChem CID20750297
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name4-(tert-butylamino)-2,2-dimethyloctan-3-one
SMILESCCCCC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C14H29NO/c1-8-9-10-11(15-14(5,6)7)12(16)13(2,3)4/h11,15H,8-10H2,1-7H3
InChIKeyRMQRXHNBAHGWSP-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,2-dimethyloctan-3-one?
The IUPAC name of 4-(tert-butylamino)-2,2-dimethyloctan-3-one (CID 20750297) is 4-(tert-butylamino)-2,2-dimethyloctan-3-one.
What is the SMILES notation for 4-(tert-butylamino)-2,2-dimethyloctan-3-one?
The canonical SMILES for 4-(tert-butylamino)-2,2-dimethyloctan-3-one is CCCCC(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2-dimethyloctan-3-one?
The InChIKey is RMQRXHNBAHGWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-8-9-10-11(15-14(5,6)7)12(16)13(2,3)4/h11,15H,8-10H2,1-7H3.
What are the key properties of 4-(tert-butylamino)-2,2-dimethyloctan-3-one?
4-(tert-butylamino)-2,2-dimethyloctan-3-one has a molecular weight of 227.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,2-dimethyloctan-3-one is sourced from PubChem (CID 20750297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).