[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride

C20H27ClN2O4 — CID 70552828

IUPAC[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride
SMILESCC(C)NCC(O)c1ccc(OC(=O)c2cccc(N(C)C)c2)c(O)c1.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-13(2)21-12-18(24)14-8-9-19(17(23)11-14)26-20(25)15-6-5-7-16(10-15)22(3)4;/h5-11,13,18,21,23-24H,12H2,1-4H3;1H
InChIKeyLOIZKNAEGKICTF-UHFFFAOYSA-N
MW394.90 g/mol
LogP3.13
Rot. Bonds7

About [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride

[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride (PubChem CID 70552828) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride.

Molecular Properties

Compound Name[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride
PubChem CID70552828
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride
SMILESCC(C)NCC(O)c1ccc(OC(=O)c2cccc(N(C)C)c2)c(O)c1.Cl
InChIInChI=1S/C20H26N2O4.ClH/c1-13(2)21-12-18(24)14-8-9-19(17(23)11-14)26-20(25)15-6-5-7-16(10-15)22(3)4;/h5-11,13,18,21,23-24H,12H2,1-4H3;1H
InChIKeyLOIZKNAEGKICTF-UHFFFAOYSA-N
XLogP3.13
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
CID 89343363
3-(dimethylamino)-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941960
[2-[3-(dimethylamino)benzoyl]oxyethyl-methylamino]methanedithiolate;gold
CID 58131310
N-(2-chloropropyl)-3-(dimethylamino)benzamide
CID 114296505
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8529565
[4-[2-(tert-butylamino)-1-methylsulfonyloxyethyl]-2-hydroxyphenyl] 3-methylbenzoate
CID 88796784
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
4-[(1S)-1-hydroxy-2-(propan-2-ylamino)ethyl]phenol
CID 76959355
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
1-(4-ethoxy-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 112512391

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride?
The IUPAC name of [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride (CID 70552828) is [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride.
What is the SMILES notation for [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride?
The canonical SMILES for [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride is CC(C)NCC(O)c1ccc(OC(=O)c2cccc(N(C)C)c2)c(O)c1.Cl.
What is the InChIKey of [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride?
The InChIKey is LOIZKNAEGKICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4.ClH/c1-13(2)21-12-18(24)14-8-9-19(17(23)11-14)26-20(25)15-6-5-7-16(10-15)22(3)4;/h5-11,13,18,21,23-24H,12H2,1-4H3;1H.
What are the key properties of [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride?
[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride is sourced from PubChem (CID 70552828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).