3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

C18H19BrN2O2 — CID 122033615

IUPAC3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCN(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C18H19BrN2O2/c19-15-5-2-6-17(10-15)21-8-7-16(12-21)20-11-13-3-1-4-14(9-13)18(22)23/h1-6,9-10,16,20H,7-8,11-12H2,(H,22,23)
InChIKeyVGGPDJWFVFGFGB-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.52
Rot. Bonds5

About 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122033615) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122033615
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCN(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C18H19BrN2O2/c19-15-5-2-6-17(10-15)21-8-7-16(12-21)20-11-13-3-1-4-14(9-13)18(22)23/h1-6,9-10,16,20H,7-8,11-12H2,(H,22,23)
InChIKeyVGGPDJWFVFGFGB-UHFFFAOYSA-N
XLogP3.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
CID 122030579
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
N-(1-cyanopyrrolidin-3-yl)-3-[[[(3R)-1-cyanopyrrolidin-3-yl]amino]methyl]benzamide
CID 156543163
3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid
CID 122031077
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
1-[3-[3-(2-hydroxyethylamino)pyrrolidin-1-yl]phenyl]ethanone
CID 117004457
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122033615) is 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCN(c3cccc(Br)c3)C2)c1.
What is the InChIKey of 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is VGGPDJWFVFGFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-15-5-2-6-17(10-15)21-8-7-16(12-21)20-11-13-3-1-4-14(9-13)18(22)23/h1-6,9-10,16,20H,7-8,11-12H2,(H,22,23).
What are the key properties of 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 375.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).