2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid

C14H14BrNO3 — CID 107281770

IUPAC2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccco1)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-9(7-11-3-2-6-19-11)16-10-4-5-12(14(17)18)13(15)8-10/h2-6,8-9,16H,7H2,1H3,(H,17,18)
InChIKeyWYRLFMPJTWXCBV-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.78
Rot. Bonds5

About 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid

2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid (PubChem CID 107281770) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
PubChem CID107281770
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
SMILESCC(Cc1ccco1)Nc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-9(7-11-3-2-6-19-11)16-10-4-5-12(14(17)18)13(15)8-10/h2-6,8-9,16H,7H2,1H3,(H,17,18)
InChIKeyWYRLFMPJTWXCBV-UHFFFAOYSA-N
XLogP3.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 63098734
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668
2-chloro-4-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63085843
6-bromo-N-[1-(furan-2-yl)propan-2-yl]naphthalen-2-amine
CID 81260554
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
methyl 2-fluoro-5-[1-(furan-2-yl)propan-2-ylamino]benzoate
CID 63086324
N-[1-(furan-2-yl)propan-2-yl]-3,5-dimethylaniline
CID 63099916
2-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 107277559
2-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 107282200
4-bromo-N-[1-(furan-2-yl)propan-2-yl]-2-sulfanylbenzamide
CID 107025104
N-[1-(furan-2-yl)propan-2-yl]-3,4-dimethoxyaniline
CID 63099420
2-[4-[1-(furan-2-yl)propan-2-ylamino]phenyl]-N,N-dimethylacetamide
CID 63085829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid?
The IUPAC name of 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid (CID 107281770) is 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid.
What is the SMILES notation for 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid?
The canonical SMILES for 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid is CC(Cc1ccco1)Nc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid?
The InChIKey is WYRLFMPJTWXCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-9(7-11-3-2-6-19-11)16-10-4-5-12(14(17)18)13(15)8-10/h2-6,8-9,16H,7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid?
2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid is sourced from PubChem (CID 107281770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).