N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine

C18H23NO — CID 46219877

IUPACN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine
SMILES[2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2c([2H])c([2H])c([2H])c([2H])c2C)c([2H])c1[2H]
InChIInChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyQVYRGXJJSLMXQH-MUWNQKDNSA-N
MW278.44 g/mol
LogP3.66
Rot. Bonds6

About N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine

N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine (PubChem CID 46219877) has the molecular formula C18H23NO and a molecular weight of 278.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine
PubChem CID46219877
Molecular FormulaC18H23NO
Molecular Weight278.44 g/mol
Exact Mass278.23
IUPAC NameN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine
SMILES[2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2c([2H])c([2H])c([2H])c([2H])c2C)c([2H])c1[2H]
InChIInChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyQVYRGXJJSLMXQH-MUWNQKDNSA-N
XLogP3.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine (CID 46219877) is N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine is [2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2c([2H])c([2H])c([2H])c([2H])c2C)c([2H])c1[2H].
What is the InChIKey of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine?
The InChIKey is QVYRGXJJSLMXQH-MUWNQKDNSA-N. The full InChI is InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine?
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine has a molecular weight of 278.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine is sourced from PubChem (CID 46219877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).