3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid

C16H18BrNO3 — CID 103246842

IUPAC3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccco1)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-11(4-7-14-3-2-8-21-14)18-10-13-6-5-12(16(19)20)9-15(13)17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20)
InChIKeyWCSNIEPQHJNVNN-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.85
Rot. Bonds7

About 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid

3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid (PubChem CID 103246842) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
PubChem CID103246842
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccco1)NCc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-11(4-7-14-3-2-8-21-14)18-10-13-6-5-12(16(19)20)9-15(13)17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20)
InChIKeyWCSNIEPQHJNVNN-UHFFFAOYSA-N
XLogP3.85
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
CID 103246843
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
3-bromo-4-chloro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 107999462
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
3-bromo-4-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]benzoic acid
CID 103258370
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 81002706
3-bromo-4-[[ethyl(furan-2-ylmethyl)amino]methyl]benzoic acid
CID 102767130
N-[(2,5-difluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 43312742
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid (CID 103246842) is 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid is CC(CCc1ccco1)NCc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid?
The InChIKey is WCSNIEPQHJNVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-11(4-7-14-3-2-8-21-14)18-10-13-6-5-12(16(19)20)9-15(13)17/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid?
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid has a molecular weight of 352.23 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 103246842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).