2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid

C20H24N2O2 — CID 95213267

IUPAC2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
SMILESCNc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)cc1C(=O)O
InChIInChI=1S/C20H24N2O2/c1-14(22-10-3-4-11-22)15-6-5-7-16(12-15)17-8-9-19(21-2)18(13-17)20(23)24/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyBQISTKLSJUAVJQ-CQSZACIVSA-N
MW324.42 g/mol
LogP4.25
Rot. Bonds5

About 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid

2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid (PubChem CID 95213267) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
PubChem CID95213267
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid
SMILESCNc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)cc1C(=O)O
InChIInChI=1S/C20H24N2O2/c1-14(22-10-3-4-11-22)15-6-5-7-16(12-15)17-8-9-19(21-2)18(13-17)20(23)24/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyBQISTKLSJUAVJQ-CQSZACIVSA-N
XLogP4.25
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

piperidin-1-yl-[4-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]phenyl]methanone
CID 97438053
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
methyl 4-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1H-pyrrole-2-carboxylate
CID 95220274
formic acid;5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridin-2-one
CID 154907704
6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-1H-quinazoline-2,4-dione
CID 95120206
2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 122565779
2-(methylamino)-5-propan-2-ylbenzoic acid
CID 130893256
1-ethyl-4-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazole-5-carboxylic acid
CID 122566893
N,N-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine-2-carboxamide
CID 77092102
2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 121495759
2-methyl-6-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 126425290
3-methyl-6-[3-[(1S)-1-pyrrolidin-1-ylethyl]phenyl]-1,4-dihydroquinazolin-2-one
CID 125437544

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid?
The IUPAC name of 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid (CID 95213267) is 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid?
The canonical SMILES for 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid is CNc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)cc1C(=O)O.
What is the InChIKey of 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid?
The InChIKey is BQISTKLSJUAVJQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-14(22-10-3-4-11-22)15-6-5-7-16(12-15)17-8-9-19(21-2)18(13-17)20(23)24/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid?
2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid has a molecular weight of 324.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-[3-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]benzoic acid is sourced from PubChem (CID 95213267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).