2-bromo-6-(3-hydroxypentylamino)benzoic acid

C12H16BrNO3 — CID 114888461

IUPAC2-bromo-6-(3-hydroxypentylamino)benzoic acid
SMILESCCC(O)CCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-2-8(15)6-7-14-10-5-3-4-9(13)11(10)12(16)17/h3-5,8,14-15H,2,6-7H2,1H3,(H,16,17)
InChIKeyZFRDVJYGSOIHKQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.72
Rot. Bonds6

About 2-bromo-6-(3-hydroxypentylamino)benzoic acid

2-bromo-6-(3-hydroxypentylamino)benzoic acid (PubChem CID 114888461) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-6-(3-hydroxypentylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3-hydroxypentylamino)benzoic acid
PubChem CID114888461
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-6-(3-hydroxypentylamino)benzoic acid
SMILESCCC(O)CCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C12H16BrNO3/c1-2-8(15)6-7-14-10-5-3-4-9(13)11(10)12(16)17/h3-5,8,14-15H,2,6-7H2,1H3,(H,16,17)
InChIKeyZFRDVJYGSOIHKQ-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-(7-methyloctylamino)benzoic acid
CID 107818190
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(2-ethylhexylamino)benzoic acid
CID 107818214
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-(6-methylsulfanylhexylamino)benzoic acid
CID 114126407
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-[2-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887893

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-hydroxypentylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(3-hydroxypentylamino)benzoic acid (CID 114888461) is 2-bromo-6-(3-hydroxypentylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3-hydroxypentylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(3-hydroxypentylamino)benzoic acid is CCC(O)CCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(3-hydroxypentylamino)benzoic acid?
The InChIKey is ZFRDVJYGSOIHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-8(15)6-7-14-10-5-3-4-9(13)11(10)12(16)17/h3-5,8,14-15H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 2-bromo-6-(3-hydroxypentylamino)benzoic acid?
2-bromo-6-(3-hydroxypentylamino)benzoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-hydroxypentylamino)benzoic acid is sourced from PubChem (CID 114888461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).