3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid

C19H21ClN2O2 — CID 122032243

IUPAC3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESCN1CCC(NCc2cccc(C(=O)O)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-22-10-9-17(18(22)14-5-7-16(20)8-6-14)21-12-13-3-2-4-15(11-13)19(23)24/h2-8,11,17-18,21H,9-10,12H2,1H3,(H,23,24)
InChIKeyDJKYYEXSBFUQKS-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.57
Rot. Bonds5

About 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid

3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122032243) has the molecular formula C19H21ClN2O2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
PubChem CID122032243
Molecular FormulaC19H21ClN2O2
Molecular Weight344.84 g/mol
Exact Mass344.13
IUPAC Name3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
SMILESCN1CCC(NCc2cccc(C(=O)O)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O2/c1-22-10-9-17(18(22)14-5-7-16(20)8-6-14)21-12-13-3-2-4-15(11-13)19(23)24/h2-8,11,17-18,21H,9-10,12H2,1H3,(H,23,24)
InChIKeyDJKYYEXSBFUQKS-UHFFFAOYSA-N
XLogP3.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 167847736
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
2-(4-chlorophenyl)-1-methyl-N-(2-methylpropyl)pyrrolidin-3-amine
CID 166093282
N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
3-[[[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]methyl]benzoic acid
CID 122032419
3-[[(2-ethylcyclopentyl)amino]methyl]benzoic acid
CID 122031906
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methoxycyclopentyl)amino]methyl]benzoic acid
CID 103248532
2-(2-chloro-6-fluorophenyl)-N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]acetamide
CID 97061922
3-[[[(3R,4R)-2-[(1S,2S)-2-acetamidocyclohexyl]-3-(4-chlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 89030006

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid (CID 122032243) is 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid is CN1CCC(NCc2cccc(C(=O)O)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is DJKYYEXSBFUQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2/c1-22-10-9-17(18(22)14-5-7-16(20)8-6-14)21-12-13-3-2-4-15(11-13)19(23)24/h2-8,11,17-18,21H,9-10,12H2,1H3,(H,23,24).
What are the key properties of 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid?
3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 344.84 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122032243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).