(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride

C13H20ClNO2 — CID 85291295

IUPAC(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
SMILESCC(C)(C)C([NH3+])C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H
InChIKeyDAMFALAMZHMNIN-UHFFFAOYSA-N
MW257.76 g/mol
LogP-1.61
Rot. Bonds3

About (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride

(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride (PubChem CID 85291295) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride.

Molecular Properties

Compound Name(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
PubChem CID85291295
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride
SMILESCC(C)(C)C([NH3+])C(=O)OCc1ccccc1.[Cl-]
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H
InChIKeyDAMFALAMZHMNIN-UHFFFAOYSA-N
XLogP-1.61
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (2S)-2-hydroxy-3,3-dimethylbutanoate;(2S)-2-hydroxy-3,3-dimethylbutanoic acid
CID 161313250
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl acetate
CID 8785
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl acetate;formonitrile
CID 175329925

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride?
The IUPAC name of (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride (CID 85291295) is (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride.
What is the SMILES notation for (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride?
The canonical SMILES for (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride is CC(C)(C)C([NH3+])C(=O)OCc1ccccc1.[Cl-].
What is the InChIKey of (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride?
The InChIKey is DAMFALAMZHMNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-13(2,3)11(14)12(15)16-9-10-7-5-4-6-8-10;/h4-8,11H,9,14H2,1-3H3;1H.
What are the key properties of (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride?
(3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride has a molecular weight of 257.76 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1-oxo-1-phenylmethoxybutan-2-yl)azanium chloride is sourced from PubChem (CID 85291295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).