4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

C18H19BrN2O2 — CID 122031026

IUPAC4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H19BrN2O2/c19-15-5-7-17(8-6-15)21-10-9-16(12-21)20-11-13-1-3-14(4-2-13)18(22)23/h1-8,16,20H,9-12H2,(H,22,23)
InChIKeyKOTDUAKATVQUJU-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.52
Rot. Bonds5

About 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid

4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122031026) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122031026
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CCN(c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C18H19BrN2O2/c19-15-5-7-17(8-6-15)21-10-9-16(12-21)20-11-13-1-3-14(4-2-13)18(22)23/h1-8,16,20H,9-12H2,(H,22,23)
InChIKeyKOTDUAKATVQUJU-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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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122031026) is 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC2CCN(c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is KOTDUAKATVQUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-15-5-7-17(8-6-15)21-10-9-16(12-21)20-11-13-1-3-14(4-2-13)18(22)23/h1-8,16,20H,9-12H2,(H,22,23).
What are the key properties of 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid?
4-[[[1-(4-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 4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).