[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride

C14H23ClN2O2 — CID 171391643

IUPAC[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(C)[C@@H](C)c1cccc(OC(=O)N(C)CC)c1
InChIInChI=1S/C14H22N2O2.ClH/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;/h7-11H,6H2,1-5H3;1H/t11-;/m0./s1/i3D3;
InChIKeyMWZZKXHKVSEKKP-YLDROOKBSA-N
MW289.82 g/mol
LogP3.18
Rot. Bonds5

About [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride

[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride (PubChem CID 171391643) has the molecular formula C14H23ClN2O2 and a molecular weight of 289.82 g/mol. Its IUPAC name is [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
PubChem CID171391643
Molecular FormulaC14H23ClN2O2
Molecular Weight289.82 g/mol
Exact Mass289.16
IUPAC Name[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
SMILESCl.[2H]C([2H])([2H])N(C)[C@@H](C)c1cccc(OC(=O)N(C)CC)c1
InChIInChI=1S/C14H22N2O2.ClH/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;/h7-11H,6H2,1-5H3;1H/t11-;/m0./s1/i3D3;
InChIKeyMWZZKXHKVSEKKP-YLDROOKBSA-N
XLogP3.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.82
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 14254240
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
CID 169440124
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid
CID 146474491
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
[3-[(1S)-1-(dimethylamino)(114C)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10848426
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]carbamate
CID 25175645

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride?
The IUPAC name of [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride (CID 171391643) is [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride is Cl.[2H]C([2H])([2H])N(C)[C@@H](C)c1cccc(OC(=O)N(C)CC)c1.
What is the InChIKey of [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride?
The InChIKey is MWZZKXHKVSEKKP-YLDROOKBSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;/h7-11H,6H2,1-5H3;1H/t11-;/m0./s1/i3D3;.
What are the key properties of [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride?
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride has a molecular weight of 289.82 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 171391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).