2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H18BrNO2 — CID 44554418

IUPAC2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(Br)c2)CC2CCC1C2
InChIInChI=1S/C15H18BrNO2/c16-13-3-1-2-11(7-13)9-17-15(14(18)19)8-10-4-5-12(15)6-10/h1-3,7,10,12,17H,4-6,8-9H2,(H,18,19)
InChIKeyQHLJYNLSKVIPHC-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.18
Rot. Bonds4

About 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 44554418) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID44554418
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(Br)c2)CC2CCC1C2
InChIInChI=1S/C15H18BrNO2/c16-13-3-1-2-11(7-13)9-17-15(14(18)19)8-10-4-5-12(15)6-10/h1-3,7,10,12,17H,4-6,8-9H2,(H,18,19)
InChIKeyQHLJYNLSKVIPHC-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 67025452
N-[[2-[(3-bromophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopropanamine
CID 63521474
trans-(1S,2R)-1-(benzylamino)-2-phenylcyclopropane-1-carboxylic acid
CID 89498617
(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid
CID 90933160
N-[[2-[(3-bromophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-methoxyethanamine
CID 63522562
3-[(1-adamantylamino)methyl]benzoic acid
CID 103231285
N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
CID 115184081
2-[(3-bromophenyl)-hydroxymethyl]bicyclo[2.2.1]heptane-2-carbonitrile
CID 113383682

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 44554418) is 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(NCc2cccc(Br)c2)CC2CCC1C2.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QHLJYNLSKVIPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-13-3-1-2-11(7-13)9-17-15(14(18)19)8-10-4-5-12(15)6-10/h1-3,7,10,12,17H,4-6,8-9H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 324.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 44554418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).