ethyl 3-bromo-4-(cyclooctylamino)benzoate

C17H24BrNO2 — CID 43684308

IUPACethyl 3-bromo-4-(cyclooctylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-2-21-17(20)13-10-11-16(15(18)12-13)19-14-8-6-4-3-5-7-9-14/h10-12,14,19H,2-9H2,1H3
InChIKeyGVNPGINXISRUSD-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.15
Rot. Bonds4

About ethyl 3-bromo-4-(cyclooctylamino)benzoate

ethyl 3-bromo-4-(cyclooctylamino)benzoate (PubChem CID 43684308) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 3-bromo-4-(cyclooctylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(cyclooctylamino)benzoate
PubChem CID43684308
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 3-bromo-4-(cyclooctylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCCCC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-2-21-17(20)13-10-11-16(15(18)12-13)19-14-8-6-4-3-5-7-9-14/h10-12,14,19H,2-9H2,1H3
InChIKeyGVNPGINXISRUSD-UHFFFAOYSA-N
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(thian-3-ylamino)benzoate
CID 55129779
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-bromo-4-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 62976697
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(cyclooctylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(cyclooctylamino)benzoate (CID 43684308) is ethyl 3-bromo-4-(cyclooctylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(cyclooctylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(cyclooctylamino)benzoate is CCOC(=O)c1ccc(NC2CCCCCCC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(cyclooctylamino)benzoate?
The InChIKey is GVNPGINXISRUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-2-21-17(20)13-10-11-16(15(18)12-13)19-14-8-6-4-3-5-7-9-14/h10-12,14,19H,2-9H2,1H3.
What are the key properties of ethyl 3-bromo-4-(cyclooctylamino)benzoate?
ethyl 3-bromo-4-(cyclooctylamino)benzoate has a molecular weight of 354.29 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(cyclooctylamino)benzoate is sourced from PubChem (CID 43684308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).