3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C15H19BrN2O2 — CID 60993559

IUPAC3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(Nc1cccc(Br)c1)(C(=O)O)C2
InChIInChI=1S/C15H19BrN2O2/c1-18-12-5-6-13(18)9-15(8-12,14(19)20)17-11-4-2-3-10(16)7-11/h2-4,7,12-13,17H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyDTLFJKVSOHSPED-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.94
Rot. Bonds3

About 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 60993559) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID60993559
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCN1C2CCC1CC(Nc1cccc(Br)c1)(C(=O)O)C2
InChIInChI=1S/C15H19BrN2O2/c1-18-12-5-6-13(18)9-15(8-12,14(19)20)17-11-4-2-3-10(16)7-11/h2-4,7,12-13,17H,5-6,8-9H2,1H3,(H,19,20)
InChIKeyDTLFJKVSOHSPED-UHFFFAOYSA-N
XLogP2.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-methyl-3-(3-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 60994641
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-bromoanilino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 60992999
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
8-methyl-3-(2-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60992317
3-(2-fluoroanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 60993756
1-(3-bromoanilino)-5'-cyclopropyl-1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-carboxylic acid
CID 164581875
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327
1-cyclopropyl-3-(3-methylanilino)pyrrolidine-3-carboxylic acid
CID 62975481
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 60993559) is 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CN1C2CCC1CC(Nc1cccc(Br)c1)(C(=O)O)C2.
What is the InChIKey of 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DTLFJKVSOHSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-18-12-5-6-13(18)9-15(8-12,14(19)20)17-11-4-2-3-10(16)7-11/h2-4,7,12-13,17H,5-6,8-9H2,1H3,(H,19,20).
What are the key properties of 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 339.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 60993559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).