methyl 3,5-dibromo-2-(cyclooctylamino)benzoate

C16H21Br2NO2 — CID 63451936

IUPACmethyl 3,5-dibromo-2-(cyclooctylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCCCCCC1
InChIInChI=1S/C16H21Br2NO2/c1-21-16(20)13-9-11(17)10-14(18)15(13)19-12-7-5-3-2-4-6-8-12/h9-10,12,19H,2-8H2,1H3
InChIKeyYZDZELSPRFBZAT-UHFFFAOYSA-N
MW419.16 g/mol
LogP5.52
Rot. Bonds3

About methyl 3,5-dibromo-2-(cyclooctylamino)benzoate

methyl 3,5-dibromo-2-(cyclooctylamino)benzoate (PubChem CID 63451936) has the molecular formula C16H21Br2NO2 and a molecular weight of 419.16 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(cyclooctylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(cyclooctylamino)benzoate
PubChem CID63451936
Molecular FormulaC16H21Br2NO2
Molecular Weight419.16 g/mol
Exact Mass416.99
IUPAC Namemethyl 3,5-dibromo-2-(cyclooctylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCCCCCC1
InChIInChI=1S/C16H21Br2NO2/c1-21-16(20)13-9-11(17)10-14(18)15(13)19-12-7-5-3-2-4-6-8-12/h9-10,12,19H,2-8H2,1H3
InChIKeyYZDZELSPRFBZAT-UHFFFAOYSA-N
XLogP5.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.16
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
CID 79731064
methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
CID 64501332
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
methyl 3-chloro-2-(cyclohexylamino)benzoate
CID 643290
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 2-(cyclopentylamino)-3,5-dinitrobenzoate
CID 47807843
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(cyclooctylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(cyclooctylamino)benzoate (CID 63451936) is methyl 3,5-dibromo-2-(cyclooctylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(cyclooctylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(cyclooctylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC1CCCCCCC1.
What is the InChIKey of methyl 3,5-dibromo-2-(cyclooctylamino)benzoate?
The InChIKey is YZDZELSPRFBZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO2/c1-21-16(20)13-9-11(17)10-14(18)15(13)19-12-7-5-3-2-4-6-8-12/h9-10,12,19H,2-8H2,1H3.
What are the key properties of methyl 3,5-dibromo-2-(cyclooctylamino)benzoate?
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate has a molecular weight of 419.16 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(cyclooctylamino)benzoate is sourced from PubChem (CID 63451936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).