8-amino-2-methyl-4-(2-methylpropyl)octan-3-one

C13H27NO — CID 58385261

IUPAC8-amino-2-methyl-4-(2-methylpropyl)octan-3-one
SMILESCC(C)CC(CCCCN)C(=O)C(C)C
InChIInChI=1S/C13H27NO/c1-10(2)9-12(7-5-6-8-14)13(15)11(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyVILNSNYTOZMFNS-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.00
Rot. Bonds8

About 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one

8-amino-2-methyl-4-(2-methylpropyl)octan-3-one (PubChem CID 58385261) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one.

Molecular Properties

Compound Name8-amino-2-methyl-4-(2-methylpropyl)octan-3-one
PubChem CID58385261
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name8-amino-2-methyl-4-(2-methylpropyl)octan-3-one
SMILESCC(C)CC(CCCCN)C(=O)C(C)C
InChIInChI=1S/C13H27NO/c1-10(2)9-12(7-5-6-8-14)13(15)11(3)4/h10-12H,5-9,14H2,1-4H3
InChIKeyVILNSNYTOZMFNS-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one?
The IUPAC name of 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one (CID 58385261) is 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one.
What is the SMILES notation for 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one?
The canonical SMILES for 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one is CC(C)CC(CCCCN)C(=O)C(C)C.
What is the InChIKey of 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one?
The InChIKey is VILNSNYTOZMFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-10(2)9-12(7-5-6-8-14)13(15)11(3)4/h10-12H,5-9,14H2,1-4H3.
What are the key properties of 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one?
8-amino-2-methyl-4-(2-methylpropyl)octan-3-one has a molecular weight of 213.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-methyl-4-(2-methylpropyl)octan-3-one is sourced from PubChem (CID 58385261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).