[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride

C18H30ClNO3 — CID 70463616

IUPAC[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride
SMILESCC(C)(C)CC(=O)Oc1ccccc1C(O)CNC(C)(C)C.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-17(2,3)11-16(21)22-15-10-8-7-9-13(15)14(20)12-19-18(4,5)6;/h7-10,14,19-20H,11-12H2,1-6H3;1H
InChIKeyDUXIVJFUEOGLFT-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.87
Rot. Bonds5

About [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride

[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride (PubChem CID 70463616) has the molecular formula C18H30ClNO3 and a molecular weight of 343.90 g/mol. Its IUPAC name is [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride.

Molecular Properties

Compound Name[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride
PubChem CID70463616
Molecular FormulaC18H30ClNO3
Molecular Weight343.90 g/mol
Exact Mass343.19
IUPAC Name[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride
SMILESCC(C)(C)CC(=O)Oc1ccccc1C(O)CNC(C)(C)C.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-17(2,3)11-16(21)22-15-10-8-7-9-13(15)14(20)12-19-18(4,5)6;/h7-10,14,19-20H,11-12H2,1-6H3;1H
InChIKeyDUXIVJFUEOGLFT-UHFFFAOYSA-N
XLogP3.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
2-(tert-butylamino)-1-(4,8-dimethoxynaphthalen-1-yl)ethanol;hydrochloride
CID 20542041
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
2-(tert-butylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60901325
1-(1-benzothiophen-7-yl)-2-(tert-butylamino)ethanol
CID 81146470
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
1-(2-methoxyphenyl)-2-(methylamino)ethanol
CID 14888491

Frequently Asked Questions

What is the IUPAC name of [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride?
The IUPAC name of [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride (CID 70463616) is [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride.
What is the SMILES notation for [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride?
The canonical SMILES for [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride is CC(C)(C)CC(=O)Oc1ccccc1C(O)CNC(C)(C)C.Cl.
What is the InChIKey of [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride?
The InChIKey is DUXIVJFUEOGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.ClH/c1-17(2,3)11-16(21)22-15-10-8-7-9-13(15)14(20)12-19-18(4,5)6;/h7-10,14,19-20H,11-12H2,1-6H3;1H.
What are the key properties of [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride?
[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride is sourced from PubChem (CID 70463616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).