1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine

C17H20N2O2 — CID 16786557

IUPAC1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCN(CC(N)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-2-19(14-6-4-3-5-7-14)11-15(18)13-8-9-16-17(10-13)21-12-20-16/h3-10,15H,2,11-12,18H2,1H3
InChIKeyVDKDEKVEXVXOLZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.94
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine

1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine (PubChem CID 16786557) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine
PubChem CID16786557
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine
SMILESCCN(CC(N)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-2-19(14-6-4-3-5-7-14)11-15(18)13-8-9-16-17(10-13)21-12-20-16/h3-10,15H,2,11-12,18H2,1H3
InChIKeyVDKDEKVEXVXOLZ-UHFFFAOYSA-N
XLogP2.94
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
1-(1,3-benzodioxol-5-yl)-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 43264160
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-(2-ethylphenoxy)ethanamine
CID 43364260
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylethane-1,2-diamine
CID 43327451
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine (CID 16786557) is 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine is CCN(CC(N)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine?
The InChIKey is VDKDEKVEXVXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-19(14-6-4-3-5-7-14)11-15(18)13-8-9-16-17(10-13)21-12-20-16/h3-10,15H,2,11-12,18H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine?
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine has a molecular weight of 284.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-phenylethane-1,2-diamine is sourced from PubChem (CID 16786557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).