2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid

C18H21ClN2O4 — CID 67720842

IUPAC2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(NCCNCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(10-14)16(22)11-20-8-9-21-15-6-4-12(5-7-15)17(23)18(24)25/h1-7,10,16-17,20-23H,8-9,11H2,(H,24,25)
InChIKeyFMFCPKFNMFNURH-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.19
Rot. Bonds9

About 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid

2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid (PubChem CID 67720842) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
PubChem CID67720842
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(NCCNCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(10-14)16(22)11-20-8-9-21-15-6-4-12(5-7-15)17(23)18(24)25/h1-7,10,16-17,20-23H,8-9,11H2,(H,24,25)
InChIKeyFMFCPKFNMFNURH-UHFFFAOYSA-N
XLogP2.19
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 159945768
aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 129075113
2-[4-[[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropyl]amino]phenyl]acetic acid
CID 67810272
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)urea
CID 42960515
3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 162167058
1-(3-chlorophenyl)-2-(3-fluoroanilino)ethanol
CID 82045084
2-chloro-4-[4-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 69056294
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid (CID 67720842) is 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(NCCNCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid?
The InChIKey is FMFCPKFNMFNURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c19-14-3-1-2-13(10-14)16(22)11-20-8-9-21-15-6-4-12(5-7-15)17(23)18(24)25/h1-7,10,16-17,20-23H,8-9,11H2,(H,24,25).
What are the key properties of 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid?
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid has a molecular weight of 364.83 g/mol, XLogP of 2.19, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 67720842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).