2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine

C20H23NO2 — CID 168896172

IUPAC2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
SMILESC[C@@H](NC(Cc1ccc2c(c1)OCO2)C1CC1)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-14(16-5-3-2-4-6-16)21-18(17-8-9-17)11-15-7-10-19-20(12-15)23-13-22-19/h2-7,10,12,14,17-18,21H,8-9,11,13H2,1H3/t14-,18?/m1/s1
InChIKeyDAOUMAIWIZPZNJ-IKJXHCRLSA-N
MW309.41 g/mol
LogP4.09
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine

2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine (PubChem CID 168896172) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
PubChem CID168896172
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine
SMILESC[C@@H](NC(Cc1ccc2c(c1)OCO2)C1CC1)c1ccccc1
InChIInChI=1S/C20H23NO2/c1-14(16-5-3-2-4-6-16)21-18(17-8-9-17)11-15-7-10-19-20(12-15)23-13-22-19/h2-7,10,12,14,17-18,21H,8-9,11,13H2,1H3/t14-,18?/m1/s1
InChIKeyDAOUMAIWIZPZNJ-IKJXHCRLSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
2-(1,3-benzodioxol-5-yl)-1-(3,3-difluorocyclobutyl)-N-methylethanamine
CID 168896187
2-(1,3-benzodioxol-5-yl)-N-methyl-1-pyrrolidin-3-ylethanamine
CID 68690965
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
2-(1,3-benzodioxol-5-yl)-1-cyclohex-3-en-1-yl-N-methylethanamine
CID 168896110
(3R)-5-(1,3-benzodioxol-5-yl)-4-methyl-3-phenylpentanal
CID 134961689
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine (CID 168896172) is 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine is C[C@@H](NC(Cc1ccc2c(c1)OCO2)C1CC1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine?
The InChIKey is DAOUMAIWIZPZNJ-IKJXHCRLSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14(16-5-3-2-4-6-16)21-18(17-8-9-17)11-15-7-10-19-20(12-15)23-13-22-19/h2-7,10,12,14,17-18,21H,8-9,11,13H2,1H3/t14-,18?/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine has a molecular weight of 309.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-cyclopropyl-N-[(1R)-1-phenylethyl]ethanamine is sourced from PubChem (CID 168896172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).