N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine

C13H19NO2 — CID 59479764

IUPACN-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine
SMILESCCN(c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C13H19NO2/c1-5-14(13(2,3)4)10-6-7-11-12(8-10)16-9-15-11/h6-8H,5,9H2,1-4H3
InChIKeyDCFOKXQLQWUDHG-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.04
Rot. Bonds2

About N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine

N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine (PubChem CID 59479764) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine
PubChem CID59479764
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine
SMILESCCN(c1ccc2c(c1)OCO2)C(C)(C)C
InChIInChI=1S/C13H19NO2/c1-5-14(13(2,3)4)10-6-7-11-12(8-10)16-9-15-11/h6-8H,5,9H2,1-4H3
InChIKeyDCFOKXQLQWUDHG-UHFFFAOYSA-N
XLogP3.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
CID 82112129
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-(1,3-benzodioxol-5-yl)-N-ethyl-2-fluorobenzenesulfonamide
CID 3434417
N-(1,3-benzodioxol-5-yl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517507
N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
CID 68690964
N-(1,3-benzodioxol-5-ylsulfanylmethyl)ethanamine
CID 117032861
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
2-(1,3-benzodioxol-5-ylsulfanyl)propan-2-ol
CID 117034555
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine (CID 59479764) is N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine is CCN(c1ccc2c(c1)OCO2)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine?
The InChIKey is DCFOKXQLQWUDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-14(13(2,3)4)10-6-7-11-12(8-10)16-9-15-11/h6-8H,5,9H2,1-4H3.
What are the key properties of N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine?
N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine has a molecular weight of 221.30 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-ethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 59479764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).