2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid

C15H21BrN2O2 — CID 114888005

IUPAC2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(CN1CCCCC1)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H21BrN2O2/c1-11(10-18-8-3-2-4-9-18)17-13-7-5-6-12(16)14(13)15(19)20/h5-7,11,17H,2-4,8-10H2,1H3,(H,19,20)
InChIKeyZJOADZFOZSVLNP-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.43
Rot. Bonds5

About 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid

2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid (PubChem CID 114888005) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
PubChem CID114888005
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
SMILESCC(CN1CCCCC1)Nc1cccc(Br)c1C(=O)O
InChIInChI=1S/C15H21BrN2O2/c1-11(10-18-8-3-2-4-9-18)17-13-7-5-6-12(16)14(13)15(19)20/h5-7,11,17H,2-4,8-10H2,1H3,(H,19,20)
InChIKeyZJOADZFOZSVLNP-UHFFFAOYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62232558
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875
2-bromo-6-(piperidin-1-ylamino)benzoic acid
CID 114888401
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62711373
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 114887955
2-ethylsulfonyl-N-(1-pyrrolidin-1-ylpropan-2-yl)aniline
CID 61474408
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid (CID 114888005) is 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid is CC(CN1CCCCC1)Nc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid?
The InChIKey is ZJOADZFOZSVLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(10-18-8-3-2-4-9-18)17-13-7-5-6-12(16)14(13)15(19)20/h5-7,11,17H,2-4,8-10H2,1H3,(H,19,20).
What are the key properties of 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid?
2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid has a molecular weight of 341.25 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 114888005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).