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

C19H21BrN2O2 — CID 122030579

IUPAC3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2CCN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H21BrN2O2/c20-17-4-6-18(7-5-17)22-9-8-15(13-22)12-21-11-14-2-1-3-16(10-14)19(23)24/h1-7,10,15,21H,8-9,11-13H2,(H,23,24)
InChIKeyIXZCCLIVXZEYHB-UHFFFAOYSA-N
MW389.29 g/mol
LogP3.76
Rot. Bonds6

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

3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid (PubChem CID 122030579) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
PubChem CID122030579
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2CCN(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H21BrN2O2/c20-17-4-6-18(7-5-17)22-9-8-15(13-22)12-21-11-14-2-1-3-16(10-14)19(23)24/h1-7,10,15,21H,8-9,11-13H2,(H,23,24)
InChIKeyIXZCCLIVXZEYHB-UHFFFAOYSA-N
XLogP3.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122033615
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111917921
2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 119860603
N-[(3-bromophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60856573
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119860636
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119860620
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid (CID 122030579) is 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2CCN(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The InChIKey is IXZCCLIVXZEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c20-17-4-6-18(7-5-17)22-9-8-15(13-22)12-21-11-14-2-1-3-16(10-14)19(23)24/h1-7,10,15,21H,8-9,11-13H2,(H,23,24).
What are the key properties of 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid?
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid has a molecular weight of 389.29 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).