methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate

C15H23NO3 — CID 116940203

IUPACmethyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1ccc(C(C)C)cc1OC
InChIInChI=1S/C15H23NO3/c1-10(2)11-5-6-12(14(9-11)18-3)13(16)7-8-15(17)19-4/h5-6,9-10,13H,7-8,16H2,1-4H3
InChIKeyRKGOIRKTOPXEMR-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds6

About methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate

methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate (PubChem CID 116940203) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
PubChem CID116940203
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1ccc(C(C)C)cc1OC
InChIInChI=1S/C15H23NO3/c1-10(2)11-5-6-12(14(9-11)18-3)13(16)7-8-15(17)19-4/h5-6,9-10,13H,7-8,16H2,1-4H3
InChIKeyRKGOIRKTOPXEMR-UHFFFAOYSA-N
XLogP2.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-5-[2,4-di(propan-2-yl)phenyl]pentanoate
CID 60860655
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
1-(2-methoxy-4-propan-2-ylphenyl)butane-1,3-diamine
CID 116933264
amino-(2-methoxy-4-propan-2-ylphenyl)methanol
CID 116939637
methyl 4-amino-4-(3-ethyl-4-methoxyphenyl)butanoate
CID 116940192
N'-ethyl-1-(2-methoxy-4-propan-2-ylphenyl)ethane-1,2-diamine
CID 116934906
methyl 2-(2-methoxy-4-propan-2-ylphenyl)-2-(methylamino)acetate
CID 116857011
methyl 4-amino-5-(3,4-dimethoxyphenyl)-5-hydroxypentanoate
CID 82348535
5-amino-5-(4-methoxy-3-propan-2-ylphenyl)pentan-2-one
CID 116940680
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
1-(2-methoxy-4-propan-2-ylphenyl)ethanol
CID 83531211

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate?
The IUPAC name of methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate (CID 116940203) is methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate?
The canonical SMILES for methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate is COC(=O)CCC(N)c1ccc(C(C)C)cc1OC.
What is the InChIKey of methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate?
The InChIKey is RKGOIRKTOPXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)11-5-6-12(14(9-11)18-3)13(16)7-8-15(17)19-4/h5-6,9-10,13H,7-8,16H2,1-4H3.
What are the key properties of methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate?
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate has a molecular weight of 265.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate is sourced from PubChem (CID 116940203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).