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

C16H24N2O — CID 115558926

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CC3CCCC3C2)ccc1N
InChIInChI=1S/C16H24N2O/c1-2-8-19-16-9-14(6-7-15(16)17)18-10-12-4-3-5-13(12)11-18/h6-7,9,12-13H,2-5,8,10-11,17H2,1H3
InChIKeyCKYYAZHQQBAYJB-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.29
Rot. Bonds4

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

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline (PubChem CID 115558926) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline
PubChem CID115558926
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline
SMILESCCCOc1cc(N2CC3CCCC3C2)ccc1N
InChIInChI=1S/C16H24N2O/c1-2-8-19-16-9-14(6-7-15(16)17)18-10-12-4-3-5-13(12)11-18/h6-7,9,12-13H,2-5,8,10-11,17H2,1H3
InChIKeyCKYYAZHQQBAYJB-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline (CID 115558926) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline is CCCOc1cc(N2CC3CCCC3C2)ccc1N.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline?
The InChIKey is CKYYAZHQQBAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-8-19-16-9-14(6-7-15(16)17)18-10-12-4-3-5-13(12)11-18/h6-7,9,12-13H,2-5,8,10-11,17H2,1H3.
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline has a molecular weight of 260.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxyaniline is sourced from PubChem (CID 115558926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).