N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine

C16H22N2O2 — CID 79536079

IUPACN-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCC1C1CCCN1)OCO2
InChIInChI=1S/C16H22N2O2/c1-3-12(13-5-2-8-17-13)14(4-1)18-11-6-7-15-16(9-11)20-10-19-15/h6-7,9,12-14,17-18H,1-5,8,10H2
InChIKeyFGIPWNOVAPMWIX-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.75
Rot. Bonds3

About N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine

N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine (PubChem CID 79536079) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
PubChem CID79536079
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine
SMILESc1cc2c(cc1NC1CCCC1C1CCCN1)OCO2
InChIInChI=1S/C16H22N2O2/c1-3-12(13-5-2-8-17-13)14(4-1)18-11-6-7-15-16(9-11)20-10-19-15/h6-7,9,12-14,17-18H,1-5,8,10H2
InChIKeyFGIPWNOVAPMWIX-UHFFFAOYSA-N
XLogP2.75
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine (CID 79536079) is N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine is c1cc2c(cc1NC1CCCC1C1CCCN1)OCO2.
What is the InChIKey of N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine?
The InChIKey is FGIPWNOVAPMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-12(13-5-2-8-17-13)14(4-1)18-11-6-7-15-16(9-11)20-10-19-15/h6-7,9,12-14,17-18H,1-5,8,10H2.
What are the key properties of N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine?
N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine has a molecular weight of 274.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-2-ylcyclopentyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 79536079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).