phenyl 4-(dimethylamino)-2,2-dimethylbutanoate

C14H21NO2 — CID 174861843

IUPACphenyl 4-(dimethylamino)-2,2-dimethylbutanoate
SMILESCN(C)CCC(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,10-11-15(3)4)13(16)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyUDMRLQXSJOBEKV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.57
Rot. Bonds5

About phenyl 4-(dimethylamino)-2,2-dimethylbutanoate

phenyl 4-(dimethylamino)-2,2-dimethylbutanoate (PubChem CID 174861843) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is phenyl 4-(dimethylamino)-2,2-dimethylbutanoate.

Molecular Properties

Compound Namephenyl 4-(dimethylamino)-2,2-dimethylbutanoate
PubChem CID174861843
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namephenyl 4-(dimethylamino)-2,2-dimethylbutanoate
SMILESCN(C)CCC(C)(C)C(=O)Oc1ccccc1
InChIInChI=1S/C14H21NO2/c1-14(2,10-11-15(3)4)13(16)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
InChIKeyUDMRLQXSJOBEKV-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,3-dimethyl-4-oxo-4-phenoxybutyl)sulfanylpropylsulfanyl]-2,2-dimethylbutanoic acid
CID 141186655
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
phenyl 5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentanoate
CID 143527761
phenyl 2-amino-2-methylpropanoate
CID 22002021
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
6-[3-(4,4-dimethyl-5-oxo-5-phenoxypentyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoic acid
CID 141186602
(4-phenylmethoxyphenyl) 2,2-dimethylheptanoate
CID 118334741
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
phenyl 4,4-dimethylpentanoate
CID 58459416

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(dimethylamino)-2,2-dimethylbutanoate?
The IUPAC name of phenyl 4-(dimethylamino)-2,2-dimethylbutanoate (CID 174861843) is phenyl 4-(dimethylamino)-2,2-dimethylbutanoate.
What is the SMILES notation for phenyl 4-(dimethylamino)-2,2-dimethylbutanoate?
The canonical SMILES for phenyl 4-(dimethylamino)-2,2-dimethylbutanoate is CN(C)CCC(C)(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-(dimethylamino)-2,2-dimethylbutanoate?
The InChIKey is UDMRLQXSJOBEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,10-11-15(3)4)13(16)17-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3.
What are the key properties of phenyl 4-(dimethylamino)-2,2-dimethylbutanoate?
phenyl 4-(dimethylamino)-2,2-dimethylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(dimethylamino)-2,2-dimethylbutanoate is sourced from PubChem (CID 174861843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).