[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate

C14H21NO3 — CID 171250068

IUPAC[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](N)C(C)(C)C)ccc1OC(C)=O
InChIInChI=1S/C14H21NO3/c1-9(16)18-11-7-6-10(8-12(11)17-5)13(15)14(2,3)4/h6-8,13H,15H2,1-5H3/t13-/m0/s1
InChIKeyQJEXSJSRGJMMAJ-ZDUSSCGKSA-N
MW251.33 g/mol
LogP2.67
Rot. Bonds3

About [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate

[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate (PubChem CID 171250068) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
PubChem CID171250068
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](N)C(C)(C)C)ccc1OC(C)=O
InChIInChI=1S/C14H21NO3/c1-9(16)18-11-7-6-10(8-12(11)17-5)13(15)14(2,3)4/h6-8,13H,15H2,1-5H3/t13-/m0/s1
InChIKeyQJEXSJSRGJMMAJ-ZDUSSCGKSA-N
XLogP2.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-amine
CID 43379636
(1S)-1-(3-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 131536439

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate (CID 171250068) is [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate is COc1cc([C@H](N)C(C)(C)C)ccc1OC(C)=O.
What is the InChIKey of [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate?
The InChIKey is QJEXSJSRGJMMAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(16)18-11-7-6-10(8-12(11)17-5)13(15)14(2,3)4/h6-8,13H,15H2,1-5H3/t13-/m0/s1.
What are the key properties of [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate?
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate has a molecular weight of 251.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 171250068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).