2-bromo-6-(pentylamino)benzoic acid

C12H16BrNO2 — CID 114887851

IUPAC2-bromo-6-(pentylamino)benzoic acid
SMILESCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-8-14-10-7-5-6-9(13)11(10)12(15)16/h5-7,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyIAWZVBAYIPBBOQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.75
Rot. Bonds6

About 2-bromo-6-(pentylamino)benzoic acid

2-bromo-6-(pentylamino)benzoic acid (PubChem CID 114887851) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-6-(pentylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(pentylamino)benzoic acid
PubChem CID114887851
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-6-(pentylamino)benzoic acid
SMILESCCCCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-8-14-10-7-5-6-9(13)11(10)12(15)16/h5-7,14H,2-4,8H2,1H3,(H,15,16)
InChIKeyIAWZVBAYIPBBOQ-UHFFFAOYSA-N
XLogP3.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-methyl-3-(pentylamino)benzoic acid
CID 43737202
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-(tetradecylamino)benzoic acid
CID 15090293

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(pentylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(pentylamino)benzoic acid (CID 114887851) is 2-bromo-6-(pentylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(pentylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(pentylamino)benzoic acid is CCCCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(pentylamino)benzoic acid?
The InChIKey is IAWZVBAYIPBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-3-4-8-14-10-7-5-6-9(13)11(10)12(15)16/h5-7,14H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-bromo-6-(pentylamino)benzoic acid?
2-bromo-6-(pentylamino)benzoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(pentylamino)benzoic acid is sourced from PubChem (CID 114887851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).