4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid

C15H22N2O3 — CID 106617921

IUPAC4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)CC2CCCN2)cc1
InChIInChI=1S/C15H22N2O3/c18-9-8-17(11-14-2-1-7-16-14)10-12-3-5-13(6-4-12)15(19)20/h3-6,14,16,18H,1-2,7-11H2,(H,19,20)
InChIKeyAAYLHBDRABOBNH-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.93
Rot. Bonds7

About 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid

4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 106617921) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID106617921
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(CCO)CC2CCCN2)cc1
InChIInChI=1S/C15H22N2O3/c18-9-8-17(11-14-2-1-7-16-14)10-12-3-5-13(6-4-12)15(19)20/h3-6,14,16,18H,1-2,7-11H2,(H,19,20)
InChIKeyAAYLHBDRABOBNH-UHFFFAOYSA-N
XLogP0.93
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]furan-2-carboxylic acid
CID 106618138
3-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106607121
2-[pyrrolidin-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]ethanol
CID 106606388
2-[2-phenylethyl(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606786
2-[(3-cyclopropylphenyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606862
2-[(2-chloro-4-pyridinyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618047
2-[(5-bromo-3-pyridinyl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106606967
5-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106618118
N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
CID 86331312
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106617908
3-chloro-2-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106607083

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid (CID 106617921) is 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CN(CCO)CC2CCCN2)cc1.
What is the InChIKey of 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is AAYLHBDRABOBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c18-9-8-17(11-14-2-1-7-16-14)10-12-3-5-13(6-4-12)15(19)20/h3-6,14,16,18H,1-2,7-11H2,(H,19,20).
What are the key properties of 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid?
4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106617921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).