tert-butyl 3-(3-amino-4-methylphenyl)propanoate

C14H21NO2 — CID 146019725

IUPACtert-butyl 3-(3-amino-4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C14H21NO2/c1-10-5-6-11(9-12(10)15)7-8-13(16)17-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyOLFNUDBUDVSMHZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 3-(3-amino-4-methylphenyl)propanoate

tert-butyl 3-(3-amino-4-methylphenyl)propanoate (PubChem CID 146019725) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-4-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-4-methylphenyl)propanoate
PubChem CID146019725
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 3-(3-amino-4-methylphenyl)propanoate
SMILESCc1ccc(CCC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C14H21NO2/c1-10-5-6-11(9-12(10)15)7-8-13(16)17-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3
InChIKeyOLFNUDBUDVSMHZ-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
CID 58798427
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
CID 143070569
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-4-methylphenyl)propanoate?
The IUPAC name of tert-butyl 3-(3-amino-4-methylphenyl)propanoate (CID 146019725) is tert-butyl 3-(3-amino-4-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-amino-4-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 3-(3-amino-4-methylphenyl)propanoate is Cc1ccc(CCC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 3-(3-amino-4-methylphenyl)propanoate?
The InChIKey is OLFNUDBUDVSMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-5-6-11(9-12(10)15)7-8-13(16)17-14(2,3)4/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of tert-butyl 3-(3-amino-4-methylphenyl)propanoate?
tert-butyl 3-(3-amino-4-methylphenyl)propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-4-methylphenyl)propanoate is sourced from PubChem (CID 146019725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).