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

C16H20BrNO2 — CID 154682953

IUPAC4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C16H20BrNO2/c17-12-2-1-3-13(10-12)18-11-15-4-7-16(8-5-15,9-6-15)14(19)20/h1-3,10,18H,4-9,11H2,(H,19,20)
InChIKeyQTUFELSBWMIKIA-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.29
Rot. Bonds4

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

4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 154682953) has the molecular formula C16H20BrNO2 and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID154682953
Molecular FormulaC16H20BrNO2
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C16H20BrNO2/c17-12-2-1-3-13(10-12)18-11-15-4-7-16(8-5-15,9-6-15)14(19)20/h1-3,10,18H,4-9,11H2,(H,19,20)
InChIKeyQTUFELSBWMIKIA-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683004
4-[(3-bromo-4-fluoroanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 155060355
methyl 4-[(3-methylanilino)methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 174359757
4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154683134
3-[4-[(3-bromoanilino)methyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole-5-carboxamide
CID 154684118
4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 59610207
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
2-[1-[(3-bromophenyl)carbamoyl]cyclopropyl]acetic acid
CID 83559333
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 154682953) is 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CNc3cccc(Br)c3)(CC1)CC2.
What is the InChIKey of 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is QTUFELSBWMIKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-12-2-1-3-13(10-12)18-11-15-4-7-16(8-5-15,9-6-15)14(19)20/h1-3,10,18H,4-9,11H2,(H,19,20).
What are the key properties of 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 338.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 154682953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).