3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid

C14H18BrNO3 — CID 102864005

IUPAC3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c15-13-8-10(14(18)19)4-5-11(13)9-16(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2,(H,18,19)
InChIKeyNIWXECPWNCEXDZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds6

About 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid

3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid (PubChem CID 102864005) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid
PubChem CID102864005
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)C2CCC2)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c15-13-8-10(14(18)19)4-5-11(13)9-16(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2,(H,18,19)
InChIKeyNIWXECPWNCEXDZ-UHFFFAOYSA-N
XLogP2.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]methyl]benzoic acid
CID 164629496
3-bromo-4-[[[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122437696
3-Bromo-4-[[[1-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoic acid
CID 122437698
3-bromo-4-[[[(1S)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437710
3-Bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
3-bromo-4-[[[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]methyl]benzoic acid
CID 122440521
3-Bromo-4-[[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]methyl]benzoic acid
CID 122440525
3-Bromo-4-[[(1,1,3-trifluoro-3-hydroxypropan-2-yl)amino]methyl]benzoic acid
CID 122445466
Methyl (S)-3-bromo-4-(((1-(4-fluorophenyl)-2-hydroxyethyl)amino)methyl)benzoate
CID 122453479
methyl 3-bromo-4-[[[(1S)-1-[4-(fluoromethyl)phenyl]-2-hydroxyethyl]amino]methyl]benzoate
CID 122453698
Methyl (R)-3-bromo-4-(((1,1,1-trifluoro-3-hydroxypropan-2-yl)amino)methyl)benzoate
CID 122462233
Methyl 3-bromo-4-[[(1,1,1-trifluoro-3-hydroxypropan-2-yl)amino]methyl]benzoate
CID 141659377

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid (CID 102864005) is 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCO)C2CCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid?
The InChIKey is NIWXECPWNCEXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-13-8-10(14(18)19)4-5-11(13)9-16(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid?
3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102864005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).