5-methyl-5-(3-methylbutoxy)heptan-2-imine

C13H27NO — CID 123919351

IUPAC5-methyl-5-(3-methylbutoxy)heptan-2-imine
SMILES[H]/N=C(\C)CCC(C)(CC)OCCC(C)C
InChIInChI=1S/C13H27NO/c1-6-13(5,9-7-12(4)14)15-10-8-11(2)3/h11,14H,6-10H2,1-5H3/b14-12+
InChIKeyHBMCWXIORZPJDI-WYMLVPIESA-N
MW213.37 g/mol
LogP4.04
Rot. Bonds8

About 5-methyl-5-(3-methylbutoxy)heptan-2-imine

5-methyl-5-(3-methylbutoxy)heptan-2-imine (PubChem CID 123919351) has the molecular formula C13H27NO and a molecular weight of 213.37 g/mol. Its IUPAC name is 5-methyl-5-(3-methylbutoxy)heptan-2-imine.

Molecular Properties

Compound Name5-methyl-5-(3-methylbutoxy)heptan-2-imine
PubChem CID123919351
Molecular FormulaC13H27NO
Molecular Weight213.37 g/mol
Exact Mass213.21
IUPAC Name5-methyl-5-(3-methylbutoxy)heptan-2-imine
SMILES[H]/N=C(\C)CCC(C)(CC)OCCC(C)C
InChIInChI=1S/C13H27NO/c1-6-13(5,9-7-12(4)14)15-10-8-11(2)3/h11,14H,6-10H2,1-5H3/b14-12+
InChIKeyHBMCWXIORZPJDI-WYMLVPIESA-N
XLogP4.04
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(3-methylbutoxy)heptan-2-imine?
The IUPAC name of 5-methyl-5-(3-methylbutoxy)heptan-2-imine (CID 123919351) is 5-methyl-5-(3-methylbutoxy)heptan-2-imine.
What is the SMILES notation for 5-methyl-5-(3-methylbutoxy)heptan-2-imine?
The canonical SMILES for 5-methyl-5-(3-methylbutoxy)heptan-2-imine is [H]/N=C(\C)CCC(C)(CC)OCCC(C)C.
What is the InChIKey of 5-methyl-5-(3-methylbutoxy)heptan-2-imine?
The InChIKey is HBMCWXIORZPJDI-WYMLVPIESA-N. The full InChI is InChI=1S/C13H27NO/c1-6-13(5,9-7-12(4)14)15-10-8-11(2)3/h11,14H,6-10H2,1-5H3/b14-12+.
What are the key properties of 5-methyl-5-(3-methylbutoxy)heptan-2-imine?
5-methyl-5-(3-methylbutoxy)heptan-2-imine has a molecular weight of 213.37 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(3-methylbutoxy)heptan-2-imine is sourced from PubChem (CID 123919351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).