N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride

C17H22ClNO — CID 76974743

IUPACN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H/i3D,5D,6D,9D,10D;
InChIKeyPCHPORCSPXIHLZ-BSBWQDPUSA-N
MW296.85 g/mol
LogP3.78
Rot. Bonds6

About N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride

N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride (PubChem CID 76974743) has the molecular formula C17H22ClNO and a molecular weight of 296.85 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
PubChem CID76974743
Molecular FormulaC17H22ClNO
Molecular Weight296.85 g/mol
Exact Mass296.17
IUPAC NameN,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H/i3D,5D,6D,9D,10D;
InChIKeyPCHPORCSPXIHLZ-BSBWQDPUSA-N
XLogP3.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(S)-2-(dimethylamino)ethoxy-phenylmethyl]phenol
CID 99923178
2-benzhydryloxy-N,N-dimethylethanamine;perchloric acid
CID 71349931
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
2-[(4-fluorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 3028323
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-(2,3,4,5-tetradeuterio-6-methylphenyl)methoxy]ethanamine
CID 46219877
2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 10669
2-[(2,6-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine;hydrochloride
CID 117071490
2-[(S)-(3,4-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 1224093
2-[(2,6-dimethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 56690077
N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine
CID 4601
2-[bis(4-fluorophenyl)methoxy]-N,N-dimethylethanamine;hydrochloride
CID 13354011
2-[(2,6-diethylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 171986365

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride (CID 76974743) is N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(C(OCCN(C)C)c2ccccc2)c([2H])c1[2H].
What is the InChIKey of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride?
The InChIKey is PCHPORCSPXIHLZ-BSBWQDPUSA-N. The full InChI is InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H/i3D,5D,6D,9D,10D;.
What are the key properties of N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride?
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride has a molecular weight of 296.85 g/mol, XLogP of 3.78, 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)-phenylmethoxy]ethanamine;hydrochloride is sourced from PubChem (CID 76974743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).