N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine

C27H38N2O — CID 54293839

IUPACN-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine
SMILESCC(C)Oc1ccc(C(C)(C)C)cc1CNC1C(c2ccccc2)NC2CCCC21
InChIInChI=1S/C27H38N2O/c1-18(2)30-24-15-14-21(27(3,4)5)16-20(24)17-28-26-22-12-9-13-23(22)29-25(26)19-10-7-6-8-11-19/h6-8,10-11,14-16,18,22-23,25-26,28-29H,9,12-13,17H2,1-5H3
InChIKeyRZJXMQDBDHKXED-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.74
Rot. Bonds6

About N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine

N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine (PubChem CID 54293839) has the molecular formula C27H38N2O and a molecular weight of 406.61 g/mol. Its IUPAC name is N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine
PubChem CID54293839
Molecular FormulaC27H38N2O
Molecular Weight406.61 g/mol
Exact Mass406.30
IUPAC NameN-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine
SMILESCC(C)Oc1ccc(C(C)(C)C)cc1CNC1C(c2ccccc2)NC2CCCC21
InChIInChI=1S/C27H38N2O/c1-18(2)30-24-15-14-21(27(3,4)5)16-20(24)17-28-26-22-12-9-13-23(22)29-25(26)19-10-7-6-8-11-19/h6-8,10-11,14-16,18,22-23,25-26,28-29H,9,12-13,17H2,1-5H3
InChIKeyRZJXMQDBDHKXED-UHFFFAOYSA-N
XLogP5.74
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine?
The IUPAC name of N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine (CID 54293839) is N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine.
What is the SMILES notation for N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine?
The canonical SMILES for N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine is CC(C)Oc1ccc(C(C)(C)C)cc1CNC1C(c2ccccc2)NC2CCCC21.
What is the InChIKey of N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine?
The InChIKey is RZJXMQDBDHKXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O/c1-18(2)30-24-15-14-21(27(3,4)5)16-20(24)17-28-26-22-12-9-13-23(22)29-25(26)19-10-7-6-8-11-19/h6-8,10-11,14-16,18,22-23,25-26,28-29H,9,12-13,17H2,1-5H3.
What are the key properties of N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine?
N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine has a molecular weight of 406.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-2-propan-2-yloxyphenyl)methyl]-2-phenyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-3-amine is sourced from PubChem (CID 54293839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).