(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine

C9H13NO2 — CID 25177830

IUPAC(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine
SMILES[2H]Oc1cccc([C@H](O[2H])C([2H])([2H])N([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1/i1D3,6D2,12D/hD2
InChIKeySONNWYBIRXJNDC-ZZDPRXOESA-N
MW175.26 g/mol
LogP0.64
Rot. Bonds6

About (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine

(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine (PubChem CID 25177830) has the molecular formula C9H13NO2 and a molecular weight of 175.26 g/mol. Its IUPAC name is (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine
PubChem CID25177830
Molecular FormulaC9H13NO2
Molecular Weight175.26 g/mol
Exact Mass175.14
IUPAC Name(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine
SMILES[2H]Oc1cccc([C@H](O[2H])C([2H])([2H])N([2H])C([2H])([2H])[2H])c1
InChIInChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1/i1D3,6D2,12D/hD2
InChIKeySONNWYBIRXJNDC-ZZDPRXOESA-N
XLogP0.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-deuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine
CID 25177408
(2S)-N,1,1,2-tetradeuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine
CID 25177277
3-[(1R)-1-hydroxy-2-(trideuterio(113C)methylamino)ethyl]phenol
CID 76973806
3-[(1R)-1-deuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
CID 25177202
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
2,2-dideuterio-1-[3-(methoxymethoxy)phenyl]-2-(trideuteriomethylamino)ethanol
CID 59348055
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
3-[(1S)-1-deuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1R)-1-deuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1R)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1S)-2,2-dideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1R)-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1S)-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;2,3,4,6-tetradeuterio-5-[1-deuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;2,3,4,6-tetradeuterio-5-[1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1S)-1,2,2-trideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[(1R)-1,2,2-trideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol;3-[1,2,2-trideuterio-1-hydroxy-2-(trideuteriomethylamino)ethyl]phenol
CID 159595193
3-[(1R)-1-deuterio-1-hydroxy-2-(methylamino)ethyl]phenol
CID 59348047
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
(1R,3S)-3-amino-1-(3-hydroxyphenyl)butane-1,4-diol
CID 55263117
3-[(1S)-1-aminopropyl]phenol;hydrochloride
CID 138989201

Frequently Asked Questions

What is the IUPAC name of (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine?
The IUPAC name of (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine (CID 25177830) is (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine.
What is the SMILES notation for (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine?
The canonical SMILES for (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine is [2H]Oc1cccc([C@H](O[2H])C([2H])([2H])N([2H])C([2H])([2H])[2H])c1.
What is the InChIKey of (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine?
The InChIKey is SONNWYBIRXJNDC-ZZDPRXOESA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1/i1D3,6D2,12D/hD2.
What are the key properties of (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine?
(2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine has a molecular weight of 175.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,1,1-trideuterio-2-deuteriooxy-2-(3-deuteriooxyphenyl)-N-(trideuteriomethyl)ethanamine is sourced from PubChem (CID 25177830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).