ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate

C14H18BrNO3 — CID 82838120

IUPACethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H18BrNO3/c1-2-18-14(17)13(12-4-3-9-19-12)16-11-7-5-10(15)6-8-11/h5-8,12-13,16H,2-4,9H2,1H3
InChIKeyHPQSFXSEHZEORO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate

ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate (PubChem CID 82838120) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
PubChem CID82838120
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C1CCCO1
InChIInChI=1S/C14H18BrNO3/c1-2-18-14(17)13(12-4-3-9-19-12)16-11-7-5-10(15)6-8-11/h5-8,12-13,16H,2-4,9H2,1H3
InChIKeyHPQSFXSEHZEORO-UHFFFAOYSA-N
XLogP2.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate?
The IUPAC name of ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate (CID 82838120) is ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate is CCOC(=O)C(Nc1ccc(Br)cc1)C1CCCO1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate?
The InChIKey is HPQSFXSEHZEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-18-14(17)13(12-4-3-9-19-12)16-11-7-5-10(15)6-8-11/h5-8,12-13,16H,2-4,9H2,1H3.
What are the key properties of ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate?
ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate has a molecular weight of 328.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate is sourced from PubChem (CID 82838120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).