N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine

C13H19NO2 — CID 15559211

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-3-14(4-2)9-11-10-15-12-7-5-6-8-13(12)16-11/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyBGWGNDUTMDMIKZ-NSHDSACASA-N
MW221.30 g/mol
LogP2.17
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine (PubChem CID 15559211) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
PubChem CID15559211
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C13H19NO2/c1-3-14(4-2)9-11-10-15-12-7-5-6-8-13(12)16-11/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1
InChIKeyBGWGNDUTMDMIKZ-NSHDSACASA-N
XLogP2.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 4631
CID 4631
CID 4886
CID 4886
CID 5666
CID 5666
CID 71424
CID 71424
CID 6040
CID 6040
CID 16564
CID 16564
CID 73957
CID 73957
CID 72036
CID 72036
CID 71213
CID 71213
CID 3034006
CID 3034006
CID 36190
CID 36190
CID 94342
CID 94342

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine (CID 15559211) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine is CCN(CC)C[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
The InChIKey is BGWGNDUTMDMIKZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-14(4-2)9-11-10-15-12-7-5-6-8-13(12)16-11/h5-8,11H,3-4,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine has a molecular weight of 221.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 15559211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).