methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate

C16H25NO2 — CID 116940218

IUPACmethyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO2/c1-11-10-12(16(2,3)4)6-7-13(11)14(17)8-9-15(18)19-5/h6-7,10,14H,8-9,17H2,1-5H3
InChIKeyQAVBSJLNWULEGW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.25
Rot. Bonds4

About methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate

methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate (PubChem CID 116940218) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
PubChem CID116940218
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C16H25NO2/c1-11-10-12(16(2,3)4)6-7-13(11)14(17)8-9-15(18)19-5/h6-7,10,14H,8-9,17H2,1-5H3
InChIKeyQAVBSJLNWULEGW-UHFFFAOYSA-N
XLogP3.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
CID 116937590
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 116940201
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
5-amino-5-(5-tert-butyl-2-methoxyphenyl)pentan-2-one
CID 116940675
methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
methyl 4-amino-4-(2-methoxy-4-propan-2-ylphenyl)butanoate
CID 116940203
2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
methyl 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
CID 115232370
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate?
The IUPAC name of methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate (CID 116940218) is methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate?
The canonical SMILES for methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate is COC(=O)CCC(N)c1ccc(C(C)(C)C)cc1C.
What is the InChIKey of methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate?
The InChIKey is QAVBSJLNWULEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-10-12(16(2,3)4)6-7-13(11)14(17)8-9-15(18)19-5/h6-7,10,14H,8-9,17H2,1-5H3.
What are the key properties of methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate?
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate is sourced from PubChem (CID 116940218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).