[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine

C26H36N2O — CID 58393572

IUPAC[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
SMILESCCc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC(CN)C2)c(C(C)(C)C)c1
InChIInChI=1S/C26H36N2O/c1-5-18-10-11-24(22(14-18)26(2,3)4)29-25-21-9-7-6-8-20(21)15-23(25)28-13-12-19(16-27)17-28/h6-11,14,19,23,25H,5,12-13,15-17,27H2,1-4H3/t19?,23-,25-/m1/s1
InChIKeyYDBMTJZQHFEVME-SRHJCTIKSA-N
MW392.59 g/mol
LogP4.87
Rot. Bonds5

About [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine

[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine (PubChem CID 58393572) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
PubChem CID58393572
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
SMILESCCc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC(CN)C2)c(C(C)(C)C)c1
InChIInChI=1S/C26H36N2O/c1-5-18-10-11-24(22(14-18)26(2,3)4)29-25-21-9-7-6-8-20(21)15-23(25)28-13-12-19(16-27)17-28/h6-11,14,19,23,25H,5,12-13,15-17,27H2,1-4H3/t19?,23-,25-/m1/s1
InChIKeyYDBMTJZQHFEVME-SRHJCTIKSA-N
XLogP4.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine (CID 58393572) is [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine is CCc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC(CN)C2)c(C(C)(C)C)c1.
What is the InChIKey of [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine?
The InChIKey is YDBMTJZQHFEVME-SRHJCTIKSA-N. The full InChI is InChI=1S/C26H36N2O/c1-5-18-10-11-24(22(14-18)26(2,3)4)29-25-21-9-7-6-8-20(21)15-23(25)28-13-12-19(16-27)17-28/h6-11,14,19,23,25H,5,12-13,15-17,27H2,1-4H3/t19?,23-,25-/m1/s1.
What are the key properties of [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine?
[1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine has a molecular weight of 392.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R,2R)-1-(2-tert-butyl-4-ethylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 58393572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).