1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine

C22H32N2O5 — CID 67523846

IUPAC1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
SMILESCNC(C)Cc1ccc2c(c1)OCO2.COc1cc(CCN)cc(OC)c1OC
InChIInChI=1S/C11H17NO3.C11H15NO2/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3;1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h6-7H,4-5,12H2,1-3H3;3-4,6,8,12H,5,7H2,1-2H3
InChIKeyORMVSBCVTYDCLI-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.78
Rot. Bonds8

About 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine (PubChem CID 67523846) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
PubChem CID67523846
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine
SMILESCNC(C)Cc1ccc2c(c1)OCO2.COc1cc(CCN)cc(OC)c1OC
InChIInChI=1S/C11H17NO3.C11H15NO2/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3;1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h6-7H,4-5,12H2,1-3H3;3-4,6,8,12H,5,7H2,1-2H3
InChIKeyORMVSBCVTYDCLI-UHFFFAOYSA-N
XLogP2.78
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
5-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2,3-dimethoxyphenol
CID 162986164
1-(4-fluoro-3-methoxyphenyl)-N-methylpropan-2-amine
CID 69036284
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
N-[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-3,4,5-trimethoxybenzamide
CID 40571645
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
5-[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 102322865
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113095660
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]azanium
CID 8924878

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine (CID 67523846) is 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine is CNC(C)Cc1ccc2c(c1)OCO2.COc1cc(CCN)cc(OC)c1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine?
The InChIKey is ORMVSBCVTYDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.C11H15NO2/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3;1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h6-7H,4-5,12H2,1-3H3;3-4,6,8,12H,5,7H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine has a molecular weight of 404.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine;2-(3,4,5-trimethoxyphenyl)ethanamine is sourced from PubChem (CID 67523846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).