[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride

C15H24ClNO3 — CID 138399567

IUPAC[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCNCC(OC(=O)C(C)(C)C)c1cccc(O)c1.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11;/h6-9,13,16-17H,5,10H2,1-4H3;1H
InChIKeyNCPTWPNAJWXECP-UHFFFAOYSA-N
MW301.81 g/mol
LogP3.05
Rot. Bonds5

About [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride

[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride (PubChem CID 138399567) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Name[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
PubChem CID138399567
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride
SMILESCCNCC(OC(=O)C(C)(C)C)c1cccc(O)c1.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11;/h6-9,13,16-17H,5,10H2,1-4H3;1H
InChIKeyNCPTWPNAJWXECP-UHFFFAOYSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(3-hydroxyphenyl)-2-(methylamino)ethyl] acetate
CID 171394362
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997
3-(3-hydroxyphenyl)-3-methoxypropanoic acid
CID 83831133
2-(ethylamino)-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropanamide
CID 55121666
methyl 2-[1-(3-hydroxyphenyl)ethylamino]-2-methylpropanoate
CID 43726102
[5-[(1S)-1-(2,2-dimethylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 90785100
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
2-(3-bromophenyl)-N-ethyl-2-methoxyethanamine
CID 62107996
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
methyl 2-(3-hydroxyphenyl)-3-methylsulfanylpropanoate
CID 117243533
3-[(1R)-1-amino-2,2-dimethylpropyl]phenol;hydrochloride
CID 171245723
tert-butyl (2S)-2-[(R)-cyclopropyl-(3-hydroxyphenyl)methyl]-2,3,3-trimethylbutanoate
CID 155731041

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride (CID 138399567) is [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride is CCNCC(OC(=O)C(C)(C)C)c1cccc(O)c1.Cl.
What is the InChIKey of [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride?
The InChIKey is NCPTWPNAJWXECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-5-16-10-13(19-14(18)15(2,3)4)11-7-6-8-12(17)9-11;/h6-9,13,16-17H,5,10H2,1-4H3;1H.
What are the key properties of [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride?
[2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-1-(3-hydroxyphenyl)ethyl] 2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 138399567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).