methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate

C17H22BrNO2 — CID 154683004

IUPACmethyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C17H22BrNO2/c1-21-15(20)17-8-5-16(6-9-17,7-10-17)12-19-14-4-2-3-13(18)11-14/h2-4,11,19H,5-10,12H2,1H3
InChIKeyAREPBTNTVHSCCH-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.37
Rot. Bonds4

About methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 154683004) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID154683004
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Namemethyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C17H22BrNO2/c1-21-15(20)17-8-5-16(6-9-17,7-10-17)12-19-14-4-2-3-13(18)11-14/h2-4,11,19H,5-10,12H2,1H3
InChIKeyAREPBTNTVHSCCH-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 174359757
4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154682953
3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
CID 154684118
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 155060355
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
CID 75499410
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 2-(3-bromoanilino)-1,3-dihydroindene-2-carboxylate
CID 60993146
methyl 1-[(3,4-difluoroanilino)methyl]cyclopropane-1-carboxylate
CID 115247419
3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
CID 154683604
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 154683004) is methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2.
What is the InChIKey of methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is AREPBTNTVHSCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-21-15(20)17-8-5-16(6-9-17,7-10-17)12-19-14-4-2-3-13(18)11-14/h2-4,11,19H,5-10,12H2,1H3.
What are the key properties of methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 154683004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).