4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C26H30N2O4 — CID 24895196

IUPAC4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16,27H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyFBNLQTLDGXMFSU-DEOSSOPVSA-N
MW434.54 g/mol
LogP4.29
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 24895196) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID24895196
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C26H30N2O4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16,27H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyFBNLQTLDGXMFSU-DEOSSOPVSA-N
XLogP4.29
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(2-{[(1S,2R)-2-Hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 10003858
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-propoxy-4-biphenylcarboxylic acid
CID 11224275
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isopropoxy-4-biphenylcarboxylic acid
CID 11476004
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24823292
(R)-3-(cyclohexyloxy)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)biphenyl-4-carboxylic acid
CID 24823294
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-phenoxybiphenyl-4-carboxylic acid
CID 24823296
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropoxy)benzoic acid
CID 24893966
2-cyclohexyloxy-4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24894202
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-propoxybenzoic acid
CID 24894323
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895259
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-methoxybenzoic acid
CID 24895359
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895361

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 24895196) is 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is FBNLQTLDGXMFSU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16,27H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 24895196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).