ethyl 4-amino-3-(3-bromopropyl)benzoate

C12H16BrNO2 — CID 134643213

IUPACethyl 4-amino-3-(3-bromopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(CCCBr)c1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)10-5-6-11(14)9(8-10)4-3-7-13/h5-6,8H,2-4,7,14H2,1H3
InChIKeyQQCBFJNTBBQEJA-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.77
Rot. Bonds5

About ethyl 4-amino-3-(3-bromopropyl)benzoate

ethyl 4-amino-3-(3-bromopropyl)benzoate (PubChem CID 134643213) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl 4-amino-3-(3-bromopropyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(3-bromopropyl)benzoate
PubChem CID134643213
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl 4-amino-3-(3-bromopropyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(CCCBr)c1
InChIInChI=1S/C12H16BrNO2/c1-2-16-12(15)10-5-6-11(14)9(8-10)4-3-7-13/h5-6,8H,2-4,7,14H2,1H3
InChIKeyQQCBFJNTBBQEJA-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
ethyl 3-(3-bromopropyl)-4-(cyanomethyl)benzoate
CID 134640812
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 24807327
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
3-[2-(6-bromohexyl)-5-(3-ethoxycarbonylbenzoyl)phenyl]propanoic acid
CID 19921954
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 2-(3-bromopropyl)-5-iodobenzoate
CID 134642746
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(3-bromopropyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(3-bromopropyl)benzoate (CID 134643213) is ethyl 4-amino-3-(3-bromopropyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(3-bromopropyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(3-bromopropyl)benzoate is CCOC(=O)c1ccc(N)c(CCCBr)c1.
What is the InChIKey of ethyl 4-amino-3-(3-bromopropyl)benzoate?
The InChIKey is QQCBFJNTBBQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-16-12(15)10-5-6-11(14)9(8-10)4-3-7-13/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(3-bromopropyl)benzoate?
ethyl 4-amino-3-(3-bromopropyl)benzoate has a molecular weight of 286.17 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(3-bromopropyl)benzoate is sourced from PubChem (CID 134643213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).