8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol

C23H42N2O2 — CID 174649569

IUPAC8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol
SMILESCC(C)(C)c1ccc(O)cc1C(C)(C)C.CCC(=O)C(C)CCCC(N)N
InChIInChI=1S/C14H22O.C9H20N2O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6;1-3-8(12)7(2)5-4-6-9(10)11/h7-9,15H,1-6H3;7,9H,3-6,10-11H2,1-2H3
InChIKeyMLMFANKIYJDYMX-UHFFFAOYSA-N
MW378.60 g/mol
LogP5.00
Rot. Bonds6

About 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol

8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol (PubChem CID 174649569) has the molecular formula C23H42N2O2 and a molecular weight of 378.60 g/mol. Its IUPAC name is 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol.

Molecular Properties

Compound Name8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol
PubChem CID174649569
Molecular FormulaC23H42N2O2
Molecular Weight378.60 g/mol
Exact Mass378.32
IUPAC Name8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol
SMILESCC(C)(C)c1ccc(O)cc1C(C)(C)C.CCC(=O)C(C)CCCC(N)N
InChIInChI=1S/C14H22O.C9H20N2O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6;1-3-8(12)7(2)5-4-6-9(10)11/h7-9,15H,1-6H3;7,9H,3-6,10-11H2,1-2H3
InChIKeyMLMFANKIYJDYMX-UHFFFAOYSA-N
XLogP5.00
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol?
The IUPAC name of 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol (CID 174649569) is 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol.
What is the SMILES notation for 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol?
The canonical SMILES for 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol is CC(C)(C)c1ccc(O)cc1C(C)(C)C.CCC(=O)C(C)CCCC(N)N.
What is the InChIKey of 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol?
The InChIKey is MLMFANKIYJDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C9H20N2O/c1-13(2,3)11-8-7-10(15)9-12(11)14(4,5)6;1-3-8(12)7(2)5-4-6-9(10)11/h7-9,15H,1-6H3;7,9H,3-6,10-11H2,1-2H3.
What are the key properties of 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol?
8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol has a molecular weight of 378.60 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diamino-4-methyloctan-3-one;3,4-ditert-butylphenol is sourced from PubChem (CID 174649569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).