[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate

C13H20N2O2 — CID 169440124

IUPAC[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
SMILES[2H]C([2H])([2H])N([C@@H](C)c1cccc(OC(=O)NCC)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20N2O2/c1-5-14-13(16)17-12-8-6-7-11(9-12)10(2)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m0/s1/i3D3,4D3
InChIKeyUBMYZKQTEJHAKE-JBOFIZCNSA-N
MW242.35 g/mol
LogP2.42
Rot. Bonds6

About [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate

[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate (PubChem CID 169440124) has the molecular formula C13H20N2O2 and a molecular weight of 242.35 g/mol. Its IUPAC name is [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
PubChem CID169440124
Molecular FormulaC13H20N2O2
Molecular Weight242.35 g/mol
Exact Mass242.19
IUPAC Name[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
SMILES[2H]C([2H])([2H])N([C@@H](C)c1cccc(OC(=O)NCC)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20N2O2/c1-5-14-13(16)17-12-8-6-7-11(9-12)10(2)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m0/s1/i3D3,4D3
InChIKeyUBMYZKQTEJHAKE-JBOFIZCNSA-N
XLogP2.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-prop-2-enylcarbamate
CID 23037475
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
CID 25175364
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
CID 169437716
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
[3-(diethylamino)phenyl] N-ethylcarbamate;iodomethane
CID 23621882
(3-propan-2-ylphenyl) N-propan-2-ylcarbamate
CID 127551398
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate
CID 143733575

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate?
The IUPAC name of [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate (CID 169440124) is [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate.
What is the SMILES notation for [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate?
The canonical SMILES for [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate is [2H]C([2H])([2H])N([C@@H](C)c1cccc(OC(=O)NCC)c1)C([2H])([2H])[2H].
What is the InChIKey of [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate?
The InChIKey is UBMYZKQTEJHAKE-JBOFIZCNSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-14-13(16)17-12-8-6-7-11(9-12)10(2)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m0/s1/i3D3,4D3.
What are the key properties of [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate?
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate has a molecular weight of 242.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate is sourced from PubChem (CID 169440124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).