2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine

C18H28N2O — CID 115559366

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(CN)N2CC3CCCC3C2)cc1
InChIInChI=1S/C18H28N2O/c1-13(2)21-17-8-6-14(7-9-17)18(10-19)20-11-15-4-3-5-16(15)12-20/h6-9,13,15-16,18H,3-5,10-12,19H2,1-2H3
InChIKeyXZLFXHRWRAIGRT-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.21
Rot. Bonds5

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine (PubChem CID 115559366) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine
PubChem CID115559366
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccc(C(CN)N2CC3CCCC3C2)cc1
InChIInChI=1S/C18H28N2O/c1-13(2)21-17-8-6-14(7-9-17)18(10-19)20-11-15-4-3-5-16(15)12-20/h6-9,13,15-16,18H,3-5,10-12,19H2,1-2H3
InChIKeyXZLFXHRWRAIGRT-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine (CID 115559366) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine is CC(C)Oc1ccc(C(CN)N2CC3CCCC3C2)cc1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine?
The InChIKey is XZLFXHRWRAIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(2)21-17-8-6-14(7-9-17)18(10-19)20-11-15-4-3-5-16(15)12-20/h6-9,13,15-16,18H,3-5,10-12,19H2,1-2H3.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine has a molecular weight of 288.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-propan-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 115559366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).