(3R)-3-aminononan-2-one;butan-2-imine

C13H28N2O — CID 156646754

IUPAC(3R)-3-aminononan-2-one;butan-2-imine
SMILESCCCCCC[C@@H](N)C(C)=O.[H]/N=C(\C)CC
InChIInChI=1S/C9H19NO.C4H9N/c1-3-4-5-6-7-9(10)8(2)11;1-3-4(2)5/h9H,3-7,10H2,1-2H3;5H,3H2,1-2H3/b;5-4+/t9-;/m1./s1
InChIKeyNWZKNRZUHVTLNM-ARUHLAMDSA-N
MW228.38 g/mol
LogP3.31
Rot. Bonds7

About (3R)-3-aminononan-2-one;butan-2-imine

(3R)-3-aminononan-2-one;butan-2-imine (PubChem CID 156646754) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (3R)-3-aminononan-2-one;butan-2-imine.

Molecular Properties

Compound Name(3R)-3-aminononan-2-one;butan-2-imine
PubChem CID156646754
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(3R)-3-aminononan-2-one;butan-2-imine
SMILESCCCCCC[C@@H](N)C(C)=O.[H]/N=C(\C)CC
InChIInChI=1S/C9H19NO.C4H9N/c1-3-4-5-6-7-9(10)8(2)11;1-3-4(2)5/h9H,3-7,10H2,1-2H3;5H,3H2,1-2H3/b;5-4+/t9-;/m1./s1
InChIKeyNWZKNRZUHVTLNM-ARUHLAMDSA-N
XLogP3.31
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-aminononan-2-one;butan-2-imine?
The IUPAC name of (3R)-3-aminononan-2-one;butan-2-imine (CID 156646754) is (3R)-3-aminononan-2-one;butan-2-imine.
What is the SMILES notation for (3R)-3-aminononan-2-one;butan-2-imine?
The canonical SMILES for (3R)-3-aminononan-2-one;butan-2-imine is CCCCCC[C@@H](N)C(C)=O.[H]/N=C(\C)CC.
What is the InChIKey of (3R)-3-aminononan-2-one;butan-2-imine?
The InChIKey is NWZKNRZUHVTLNM-ARUHLAMDSA-N. The full InChI is InChI=1S/C9H19NO.C4H9N/c1-3-4-5-6-7-9(10)8(2)11;1-3-4(2)5/h9H,3-7,10H2,1-2H3;5H,3H2,1-2H3/b;5-4+/t9-;/m1./s1.
What are the key properties of (3R)-3-aminononan-2-one;butan-2-imine?
(3R)-3-aminononan-2-one;butan-2-imine has a molecular weight of 228.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-aminononan-2-one;butan-2-imine is sourced from PubChem (CID 156646754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).