[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone

C20H28N2O2 — CID 118777352

IUPAC[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
SMILESCc1ccc(OCCN)c(C(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1
InChIInChI=1S/C20H28N2O2/c1-13-2-7-19(24-9-8-21)16(10-13)20(23)22-11-17-14-3-4-15(6-5-14)18(17)12-22/h2,7,10,14-15,17-18H,3-6,8-9,11-12,21H2,1H3/t14?,15?,17-,18+
InChIKeyTYDQDEWROYZEHJ-SAJCDORXSA-N
MW328.46 g/mol
LogP2.84
Rot. Bonds4

About [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone

[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone (PubChem CID 118777352) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
PubChem CID118777352
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
SMILESCc1ccc(OCCN)c(C(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1
InChIInChI=1S/C20H28N2O2/c1-13-2-7-19(24-9-8-21)16(10-13)20(23)22-11-17-14-3-4-15(6-5-14)18(17)12-22/h2,7,10,14-15,17-18H,3-6,8-9,11-12,21H2,1H3/t14?,15?,17-,18+
InChIKeyTYDQDEWROYZEHJ-SAJCDORXSA-N
XLogP2.84
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171708461
[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-methylphenyl]methanone;hydrochloride
CID 172913231
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62503543
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 118780575
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 162629135
[2-(2-aminoethoxy)-5-fluorophenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 166174937
2-(2-aminoethoxy)-4-methylbenzamide
CID 62349382

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone?
The IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone (CID 118777352) is [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone.
What is the SMILES notation for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone?
The canonical SMILES for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone is Cc1ccc(OCCN)c(C(=O)N2C[C@@H]3C4CCC(CC4)[C@@H]3C2)c1.
What is the InChIKey of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone?
The InChIKey is TYDQDEWROYZEHJ-SAJCDORXSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13-2-7-19(24-9-8-21)16(10-13)20(23)22-11-17-14-3-4-15(6-5-14)18(17)12-22/h2,7,10,14-15,17-18H,3-6,8-9,11-12,21H2,1H3/t14?,15?,17-,18+.
What are the key properties of [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone?
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone is sourced from PubChem (CID 118777352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).