[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium

C11H26NO2+ — CID 163922405

IUPAC[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium
SMILESCCC(C)(CC(C)O)N([OH2+])C(C)(C)C
InChIInChI=1S/C11H25NO2/c1-7-11(6,8-9(2)13)12(14)10(3,4)5/h9,13-14H,7-8H2,1-6H3/p+1
InChIKeyRBNVBEBDQFRNRV-UHFFFAOYSA-O
MW204.33 g/mol
LogP1.67
Rot. Bonds4

About [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium

[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium (PubChem CID 163922405) has the molecular formula C11H26NO2+ and a molecular weight of 204.33 g/mol. Its IUPAC name is [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium.

Molecular Properties

Compound Name[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium
PubChem CID163922405
Molecular FormulaC11H26NO2+
Molecular Weight204.33 g/mol
Exact Mass204.20
IUPAC Name[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium
SMILESCCC(C)(CC(C)O)N([OH2+])C(C)(C)C
InChIInChI=1S/C11H25NO2/c1-7-11(6,8-9(2)13)12(14)10(3,4)5/h9,13-14H,7-8H2,1-6H3/p+1
InChIKeyRBNVBEBDQFRNRV-UHFFFAOYSA-O
XLogP1.67
TPSA46.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-2-methylpentane-1,4-diol
CID 141466310
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
2-ethyl-2-methylpentane-1,4-diol
CID 57298661
4-methylheptane-2,4,6-triol
CID 90439710
2-methylpentane-2,4-diol
CID 7870
2-methanidylpentane-2,4-diol;zirconium
CID 87932896
butane;4-chloro-4-methylpentan-2-ol
CID 173456438
2-(dimethylamino)pentane-2,4-diol
CID 57216279
(2S)-4,4,5-trimethylhexan-2-ol
CID 164734993
4,4-dimethyldecan-2-ol
CID 19931322
4,4,6-trimethyloctan-2-ol
CID 64717881
4,4,5,6-tetramethyloctan-2-ol
CID 156689477

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium?
The IUPAC name of [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium (CID 163922405) is [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium.
What is the SMILES notation for [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium?
The canonical SMILES for [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium is CCC(C)(CC(C)O)N([OH2+])C(C)(C)C.
What is the InChIKey of [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium?
The InChIKey is RBNVBEBDQFRNRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H25NO2/c1-7-11(6,8-9(2)13)12(14)10(3,4)5/h9,13-14H,7-8H2,1-6H3/p+1.
What are the key properties of [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium?
[tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium has a molecular weight of 204.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-(5-hydroxy-3-methylhexan-3-yl)amino]oxidanium is sourced from PubChem (CID 163922405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).