tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate

C19H22BrNO2 — CID 20779316

IUPACtert-butyl 2-(4-bromoanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3
InChIKeyAUWGLTZFMSKBPA-UHFFFAOYSA-N
MW376.29 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate

tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate (PubChem CID 20779316) has the molecular formula C19H22BrNO2 and a molecular weight of 376.29 g/mol. Its IUPAC name is tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromoanilino)-3-phenylpropanoate
PubChem CID20779316
Molecular FormulaC19H22BrNO2
Molecular Weight376.29 g/mol
Exact Mass375.08
IUPAC Nametert-butyl 2-(4-bromoanilino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3
InChIKeyAUWGLTZFMSKBPA-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate (CID 20779316) is tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate?
The InChIKey is AUWGLTZFMSKBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2/c1-19(2,3)23-18(22)17(13-14-7-5-4-6-8-14)21-16-11-9-15(20)10-12-16/h4-12,17,21H,13H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate?
tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate has a molecular weight of 376.29 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromoanilino)-3-phenylpropanoate is sourced from PubChem (CID 20779316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).