8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one

C13H27NO — CID 135208405

IUPAC8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one
SMILESCC(C)C(CCCCN)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-10(2)11(8-6-7-9-14)12(15)13(3,4)5/h10-11H,6-9,14H2,1-5H3
InChIKeyJLICGGWLSCCZRK-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.00
Rot. Bonds6

About 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one

8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one (PubChem CID 135208405) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one.

Molecular Properties

Compound Name8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one
PubChem CID135208405
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one
SMILESCC(C)C(CCCCN)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO/c1-10(2)11(8-6-7-9-14)12(15)13(3,4)5/h10-11H,6-9,14H2,1-5H3
InChIKeyJLICGGWLSCCZRK-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-propan-2-ylpentanoic acid
CID 104681083
8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
CID 170794418
(5R)-7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]-5-propan-2-yloctane-2,6-dione
CID 163612806
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
3-amino-4-(4-aminobutyl)hexane-2,5-dione
CID 87488764
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
CID 139474804
(4S)-8-amino-4-(tert-butylamino)-2-methyloctan-3-one
CID 177276653
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
tert-butyl 2-(4-aminobutyl)-5-methylhexanoate
CID 151498461

Frequently Asked Questions

What is the IUPAC name of 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one?
The IUPAC name of 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one (CID 135208405) is 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one.
What is the SMILES notation for 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one?
The canonical SMILES for 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one is CC(C)C(CCCCN)C(=O)C(C)(C)C.
What is the InChIKey of 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one?
The InChIKey is JLICGGWLSCCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-10(2)11(8-6-7-9-14)12(15)13(3,4)5/h10-11H,6-9,14H2,1-5H3.
What are the key properties of 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one?
8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one has a molecular weight of 213.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2,2-dimethyl-4-propan-2-yloctan-3-one is sourced from PubChem (CID 135208405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).