2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid

C20H25ClN2O3 — CID 67810272

IUPAC2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
SMILESCC(C)(CNc1ccc(CC(=O)O)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,23-12-18(24)15-4-3-5-16(21)11-15)13-22-17-8-6-14(7-9-17)10-19(25)26/h3-9,11,18,22-24H,10,12-13H2,1-2H3,(H,25,26)
InChIKeyXVDXTZSMZCAALN-UHFFFAOYSA-N
MW376.88 g/mol
LogP3.48
Rot. Bonds9

About 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid

2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid (PubChem CID 67810272) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
PubChem CID67810272
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
SMILESCC(C)(CNc1ccc(CC(=O)O)cc1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O3/c1-20(2,23-12-18(24)15-4-3-5-16(21)11-15)13-22-17-8-6-14(7-9-17)10-19(25)26/h3-9,11,18,22-24H,10,12-13H2,1-2H3,(H,25,26)
InChIKeyXVDXTZSMZCAALN-UHFFFAOYSA-N
XLogP3.48
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 52904788
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
CID 67720842
N-[2-[(2-hydroxy-2-phenylethyl)amino]-2-methylpropyl]-2-methylpropanamide
CID 22769489
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]-N-(4-methylphenyl)sulfonylacetamide
CID 85116791
(2S)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3,3-dimethylbutanamide
CID 111750581
2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]-1H-pyrazol-5-yl]acetic acid
CID 67811196
2-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]acetamide;hydrochloride
CID 119287112
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
3-amino-N-[2-(3-chlorophenyl)-2-hydroxyethyl]butanamide
CID 119719419
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
ethyl 2-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(3-chlorophenyl)ethyl]amino]ethylamino]phenyl]acetate
CID 67809990
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid (CID 67810272) is 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid is CC(C)(CNc1ccc(CC(=O)O)cc1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid?
The InChIKey is XVDXTZSMZCAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-20(2,23-12-18(24)15-4-3-5-16(21)11-15)13-22-17-8-6-14(7-9-17)10-19(25)26/h3-9,11,18,22-24H,10,12-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid?
2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid has a molecular weight of 376.88 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid is sourced from PubChem (CID 67810272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).