N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine

C14H19ClN2O2 — CID 81466228

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2cc3c(cc2Cl)OCCO3)CN1C
InChIInChI=1S/C14H19ClN2O2/c1-9-5-10(8-17(9)2)16-12-7-14-13(6-11(12)15)18-3-4-19-14/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyJWNOEMJXJDGZCE-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.62
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine (PubChem CID 81466228) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
PubChem CID81466228
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine
SMILESCC1CC(Nc2cc3c(cc2Cl)OCCO3)CN1C
InChIInChI=1S/C14H19ClN2O2/c1-9-5-10(8-17(9)2)16-12-7-14-13(6-11(12)15)18-3-4-19-14/h6-7,9-10,16H,3-5,8H2,1-2H3
InChIKeyJWNOEMJXJDGZCE-UHFFFAOYSA-N
XLogP2.62
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
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-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine (CID 81466228) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine is CC1CC(Nc2cc3c(cc2Cl)OCCO3)CN1C.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine?
The InChIKey is JWNOEMJXJDGZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-9-5-10(8-17(9)2)16-12-7-14-13(6-11(12)15)18-3-4-19-14/h6-7,9-10,16H,3-5,8H2,1-2H3.
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine has a molecular weight of 282.77 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,5-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 81466228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).