methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate

C14H21NO3 — CID 116940201

IUPACmethyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1cc(C)cc(C)c1OC
InChIInChI=1S/C14H21NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15)5-6-13(16)17-3/h7-8,12H,5-6,15H2,1-4H3
InChIKeyDUGFNFOOAHODFT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.27
Rot. Bonds5

About methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate

methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate (PubChem CID 116940201) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
PubChem CID116940201
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
SMILESCOC(=O)CCC(N)c1cc(C)cc(C)c1OC
InChIInChI=1S/C14H21NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15)5-6-13(16)17-3/h7-8,12H,5-6,15H2,1-4H3
InChIKeyDUGFNFOOAHODFT-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-methoxy-3,5-dimethylphenyl)propan-1-ol
CID 82283950
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
methyl 3-(2-methoxy-3,5-dimethylphenyl)-3-(methylamino)propanoate
CID 116955429
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
methyl 5-(2-methoxy-3,5-dimethylphenyl)-4-(methylamino)-5-oxopentanoate
CID 82349209
methyl 3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2,2-dimethylpropanoate
CID 116940300
3-amino-3-(2-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938050
4-amino-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutanoic acid
CID 116938182
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
2-amino-2-(2-methoxy-3,5-dimethylphenyl)-N-methylacetohydrazide
CID 116848944
1-(2-methoxy-3,5-dimethylphenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905593

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate?
The IUPAC name of methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate (CID 116940201) is methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate?
The canonical SMILES for methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate is COC(=O)CCC(N)c1cc(C)cc(C)c1OC.
What is the InChIKey of methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate?
The InChIKey is DUGFNFOOAHODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-10(2)14(18-4)11(8-9)12(15)5-6-13(16)17-3/h7-8,12H,5-6,15H2,1-4H3.
What are the key properties of methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate?
methyl 4-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate has a molecular weight of 251.33 g/mol, XLogP of 2.27, 5 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-3,5-dimethylphenyl)butanoate is sourced from PubChem (CID 116940201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).