N-tert-butylpentan-1-imine oxide

C9H19NO — CID 134876883

IUPACN-tert-butylpentan-1-imine oxide
SMILESCCCC/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C9H19NO/c1-5-6-7-8-10(11)9(2,3)4/h8H,5-7H2,1-4H3/b10-8-
InChIKeyNOGUSPYQEIBEMH-NTMALXAHSA-N
MW157.26 g/mol
LogP2.56
Rot. Bonds3

About N-tert-butylpentan-1-imine oxide

N-tert-butylpentan-1-imine oxide (PubChem CID 134876883) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is N-tert-butylpentan-1-imine oxide.

Molecular Properties

Compound NameN-tert-butylpentan-1-imine oxide
PubChem CID134876883
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC NameN-tert-butylpentan-1-imine oxide
SMILESCCCC/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C9H19NO/c1-5-6-7-8-10(11)9(2,3)4/h8H,5-7H2,1-4H3/b10-8-
InChIKeyNOGUSPYQEIBEMH-NTMALXAHSA-N
XLogP2.56
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylpentan-1-imine oxide?
The IUPAC name of N-tert-butylpentan-1-imine oxide (CID 134876883) is N-tert-butylpentan-1-imine oxide.
What is the SMILES notation for N-tert-butylpentan-1-imine oxide?
The canonical SMILES for N-tert-butylpentan-1-imine oxide is CCCC/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of N-tert-butylpentan-1-imine oxide?
The InChIKey is NOGUSPYQEIBEMH-NTMALXAHSA-N. The full InChI is InChI=1S/C9H19NO/c1-5-6-7-8-10(11)9(2,3)4/h8H,5-7H2,1-4H3/b10-8-.
What are the key properties of N-tert-butylpentan-1-imine oxide?
N-tert-butylpentan-1-imine oxide has a molecular weight of 157.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylpentan-1-imine oxide is sourced from PubChem (CID 134876883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).