[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate

C13H20N2O2 — CID 169437716

IUPAC[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1cccc([C@H](C)N(C)C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20N2O2/c1-10(14(2)3)11-7-6-8-12(9-11)17-13(16)15(4)5/h6-10H,1-5H3/t10-/m0/s1/i4D3,5D3
InChIKeyAIHREYCBCYOMLZ-WCWPVNKOSA-N
MW242.35 g/mol
LogP2.37
Rot. Bonds5

About [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate

[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate (PubChem CID 169437716) has the molecular formula C13H20N2O2 and a molecular weight of 242.35 g/mol. Its IUPAC name is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
PubChem CID169437716
Molecular FormulaC13H20N2O2
Molecular Weight242.35 g/mol
Exact Mass242.19
IUPAC Name[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)Oc1cccc([C@H](C)N(C)C)c1)C([2H])([2H])[2H]
InChIInChI=1S/C13H20N2O2/c1-10(14(2)3)11-7-6-8-12(9-11)17-13(16)15(4)5/h6-10H,1-5H3/t10-/m0/s1/i4D3,5D3
InChIKeyAIHREYCBCYOMLZ-WCWPVNKOSA-N
XLogP2.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.37
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-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
[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-[(1R)-1-(methylamino)ethyl]phenyl] N,N-dimethylcarbamate
CID 97103071
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
CID 169440124
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-cyclohexylpropan-2-yl)-N-methylcarbamate
CID 74428300
[3-[1-(dimethylamino)ethyl]phenyl] N-[4-(4-aminophenyl)sulfanylphenyl]carbamate
CID 143733575
[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475
[3-[1-(dimethylamino)ethyl]phenyl] N-(1-phenylpropan-2-yl)-N-prop-2-ynylcarbamate
CID 72806893

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate?
The IUPAC name of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate (CID 169437716) is [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate.
What is the SMILES notation for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate?
The canonical SMILES for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)Oc1cccc([C@H](C)N(C)C)c1)C([2H])([2H])[2H].
What is the InChIKey of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate?
The InChIKey is AIHREYCBCYOMLZ-WCWPVNKOSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(14(2)3)11-7-6-8-12(9-11)17-13(16)15(4)5/h6-10H,1-5H3/t10-/m0/s1/i4D3,5D3.
What are the key properties of [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate?
[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate has a molecular weight of 242.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N,N-bis(trideuteriomethyl)carbamate is sourced from PubChem (CID 169437716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).