1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride

C11H18ClNO2 — CID 118023605

IUPAC1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
SMILESCl.[2H]C([2H])(N)C([2H])([2H])c1ccc(OC)c(OCC)c1
InChIInChI=1S/C11H17NO2.ClH/c1-3-14-11-8-9(6-7-12)4-5-10(11)13-2;/h4-5,8H,3,6-7,12H2,1-2H3;1H/i6D2,7D2;
InChIKeyYXLSDLKSKODYFG-FEUVXQGESA-N
MW235.75 g/mol
LogP2.02
Rot. Bonds5

About 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride

1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 118023605) has the molecular formula C11H18ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID118023605
Molecular FormulaC11H18ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Name1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
SMILESCl.[2H]C([2H])(N)C([2H])([2H])c1ccc(OC)c(OCC)c1
InChIInChI=1S/C11H17NO2.ClH/c1-3-14-11-8-9(6-7-12)4-5-10(11)13-2;/h4-5,8H,3,6-7,12H2,1-2H3;1H/i6D2,7D2;
InChIKeyYXLSDLKSKODYFG-FEUVXQGESA-N
XLogP2.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,2,2-tetradeuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethanamine
CID 131667709
4-(2-chloroethyl)-2-ethoxy-1-methoxybenzene
CID 68520783
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine
CID 95911334
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride (CID 118023605) is 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride is Cl.[2H]C([2H])(N)C([2H])([2H])c1ccc(OC)c(OCC)c1.
What is the InChIKey of 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is YXLSDLKSKODYFG-FEUVXQGESA-N. The full InChI is InChI=1S/C11H17NO2.ClH/c1-3-14-11-8-9(6-7-12)4-5-10(11)13-2;/h4-5,8H,3,6-7,12H2,1-2H3;1H/i6D2,7D2;.
What are the key properties of 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride?
1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 235.75 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetradeuterio-2-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 118023605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).