(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C21H34N2O3 — CID 57275145

IUPAC(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3cccc(O)c3)CC[C@]12C
InChIInChI=1S/C21H34N2O3/c1-20-9-7-17(16-5-4-6-19(24)13-16)14-21(20,25)10-8-18(20)15-22-26-12-11-23(2)3/h4-6,13,17-18,22,24-25H,7-12,14-15H2,1-3H3/t17-,18+,20+,21-/m0/s1
InChIKeyMYUJCJOIPMIIAO-ZSXPUABSSA-N
MW362.51 g/mol
LogP2.89
Rot. Bonds7

About (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 57275145) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID57275145
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCN(C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3cccc(O)c3)CC[C@]12C
InChIInChI=1S/C21H34N2O3/c1-20-9-7-17(16-5-4-6-19(24)13-16)14-21(20,25)10-8-18(20)15-22-26-12-11-23(2)3/h4-6,13,17-18,22,24-25H,7-12,14-15H2,1-3H3/t17-,18+,20+,21-/m0/s1
InChIKeyMYUJCJOIPMIIAO-ZSXPUABSSA-N
XLogP2.89
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 57275145) is (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is CN(C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3cccc(O)c3)CC[C@]12C.
What is the InChIKey of (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is MYUJCJOIPMIIAO-ZSXPUABSSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-20-9-7-17(16-5-4-6-19(24)13-16)14-21(20,25)10-8-18(20)15-22-26-12-11-23(2)3/h4-6,13,17-18,22,24-25H,7-12,14-15H2,1-3H3/t17-,18+,20+,21-/m0/s1.
What are the key properties of (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 362.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5S,7aR)-1-[[2-(dimethylamino)ethoxyamino]methyl]-5-(3-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 57275145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).