4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid

C16H21BrN2O2 — CID 103260544

IUPAC4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
SMILESO=C(O)c1ccc(CNC2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C16H21BrN2O2/c17-15-8-11(16(20)21)3-4-12(15)10-18-13-5-7-19-6-1-2-14(19)9-13/h3-4,8,13-14,18H,1-2,5-7,9-10H2,(H,20,21)
InChIKeyUVGALHXKUKOVEQ-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.86
Rot. Bonds4

About 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid

4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid (PubChem CID 103260544) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid.

Molecular Properties

Compound Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
PubChem CID103260544
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
SMILESO=C(O)c1ccc(CNC2CCN3CCCC3C2)c(Br)c1
InChIInChI=1S/C16H21BrN2O2/c17-15-8-11(16(20)21)3-4-12(15)10-18-13-5-7-19-6-1-2-14(19)9-13/h3-4,8,13-14,18H,1-2,5-7,9-10H2,(H,20,21)
InChIKeyUVGALHXKUKOVEQ-UHFFFAOYSA-N
XLogP2.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid with MolForge

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Related Compounds

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-6-bromophenol
CID 78916565
N-[(3-bromo-4-chlorophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 83235904
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
N-[(2-chloro-4-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 106863004
2-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-4-methylphenol
CID 78959743
N-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 78916571
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]benzamide
CID 78921069
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-bromobenzamide
CID 112728997
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728524

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid?
The IUPAC name of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid (CID 103260544) is 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid.
What is the SMILES notation for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid?
The canonical SMILES for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid is O=C(O)c1ccc(CNC2CCN3CCCC3C2)c(Br)c1.
What is the InChIKey of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid?
The InChIKey is UVGALHXKUKOVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-15-8-11(16(20)21)3-4-12(15)10-18-13-5-7-19-6-1-2-14(19)9-13/h3-4,8,13-14,18H,1-2,5-7,9-10H2,(H,20,21).
What are the key properties of 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid?
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid has a molecular weight of 353.26 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid is sourced from PubChem (CID 103260544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).