methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate

C13H19NO3 — CID 141068756

IUPACmethyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)OC(C)C
InChIInChI=1S/C13H19NO3/c1-9(2)17-12(13(15)16-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8,14H2,1-3H3
InChIKeyJOAGNCDPOQWGKV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds5

About methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate

methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate (PubChem CID 141068756) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
PubChem CID141068756
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)OC(C)C
InChIInChI=1S/C13H19NO3/c1-9(2)17-12(13(15)16-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8,14H2,1-3H3
InChIKeyJOAGNCDPOQWGKV-UHFFFAOYSA-N
XLogP1.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl 3-[3-(aminomethyl)phenyl]-2-propan-2-yloxypropanoate
CID 69006684
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
methyl 2-aminooxy-3-(4-methylphenyl)propanoate
CID 163416905
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 43452000
4-(2,2-dimethoxyethyl)aniline
CID 18173527
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 3-(4-hydroxyphenyl)-2-(2-methoxy-2-oxoethoxy)propanoate
CID 11021883
methyl 2-(2-hydroxypropoxy)-3-phenylpropanoate
CID 176961822
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate (CID 141068756) is methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate is COC(=O)C(Cc1ccc(N)cc1)OC(C)C.
What is the InChIKey of methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate?
The InChIKey is JOAGNCDPOQWGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)17-12(13(15)16-3)8-10-4-6-11(14)7-5-10/h4-7,9,12H,8,14H2,1-3H3.
What are the key properties of methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate?
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate is sourced from PubChem (CID 141068756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).