N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one

C20H43NO2 — CID 143058117

IUPACN-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one
SMILESCC(C)(CCOC(C)(C)C)CNC(C)(C)C.CCC(=O)C(C)C
InChIInChI=1S/C14H31NO.C6H12O/c1-12(2,3)15-11-14(7,8)9-10-16-13(4,5)6;1-4-6(7)5(2)3/h15H,9-11H2,1-8H3;5H,4H2,1-3H3
InChIKeyNYSNDNKJSJEZHD-UHFFFAOYSA-N
MW329.57 g/mol
LogP5.23
Rot. Bonds7

About N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one

N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one (PubChem CID 143058117) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one
PubChem CID143058117
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC NameN-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one
SMILESCC(C)(CCOC(C)(C)C)CNC(C)(C)C.CCC(=O)C(C)C
InChIInChI=1S/C14H31NO.C6H12O/c1-12(2,3)15-11-14(7,8)9-10-16-13(4,5)6;1-4-6(7)5(2)3/h15H,9-11H2,1-8H3;5H,4H2,1-3H3
InChIKeyNYSNDNKJSJEZHD-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one?
The IUPAC name of N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one (CID 143058117) is N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one.
What is the SMILES notation for N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one?
The canonical SMILES for N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one is CC(C)(CCOC(C)(C)C)CNC(C)(C)C.CCC(=O)C(C)C.
What is the InChIKey of N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one?
The InChIKey is NYSNDNKJSJEZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO.C6H12O/c1-12(2,3)15-11-14(7,8)9-10-16-13(4,5)6;1-4-6(7)5(2)3/h15H,9-11H2,1-8H3;5H,4H2,1-3H3.
What are the key properties of N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one?
N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one has a molecular weight of 329.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]butan-1-amine;2-methylpentan-3-one is sourced from PubChem (CID 143058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).