N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine

C14H30NO- — CID 101201539

IUPACN-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine
SMILESCCCC(C)C(N([O-])C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30NO/c1-9-10-11(2)12(13(3,4)5)15(16)14(6,7)8/h11-12H,9-10H2,1-8H3/q-1
InChIKeyQHALEZBIOBVEOE-UHFFFAOYSA-N
MW228.40 g/mol
LogP4.44
Rot. Bonds4

About N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine

N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine (PubChem CID 101201539) has the molecular formula C14H30NO- and a molecular weight of 228.40 g/mol. Its IUPAC name is N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine.

Molecular Properties

Compound NameN-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine
PubChem CID101201539
Molecular FormulaC14H30NO-
Molecular Weight228.40 g/mol
Exact Mass228.23
IUPAC NameN-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine
SMILESCCCC(C)C(N([O-])C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H30NO/c1-9-10-11(2)12(13(3,4)5)15(16)14(6,7)8/h11-12H,9-10H2,1-8H3/q-1
InChIKeyQHALEZBIOBVEOE-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine?
The IUPAC name of N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine (CID 101201539) is N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine.
What is the SMILES notation for N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine?
The canonical SMILES for N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine is CCCC(C)C(N([O-])C(C)(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine?
The InChIKey is QHALEZBIOBVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO/c1-9-10-11(2)12(13(3,4)5)15(16)14(6,7)8/h11-12H,9-10H2,1-8H3/q-1.
What are the key properties of N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine?
N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine has a molecular weight of 228.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2,4-trimethyl-N-oxidoheptan-3-amine is sourced from PubChem (CID 101201539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).