1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine

C17H19NO2 — CID 61064188

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
SMILESCNC(Cc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c1-12-3-5-13(6-4-12)9-15(18-2)14-7-8-16-17(10-14)20-11-19-16/h3-8,10,15,18H,9,11H2,1-2H3
InChIKeyITVHLKAFTTZBGQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.23
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine (PubChem CID 61064188) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
PubChem CID61064188
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
SMILESCNC(Cc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO2/c1-12-3-5-13(6-4-12)9-15(18-2)14-7-8-16-17(10-14)20-11-19-16/h3-8,10,15,18H,9,11H2,1-2H3
InChIKeyITVHLKAFTTZBGQ-UHFFFAOYSA-N
XLogP3.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
1-(3,5-dimethylphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61065954
N-methyl-1-(5-methylfuran-3-yl)-2-(4-methylphenyl)ethanamine
CID 114821279
6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433566
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(4-methoxy-3-methylphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 43487404

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine (CID 61064188) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine is CNC(Cc1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine?
The InChIKey is ITVHLKAFTTZBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-3-5-13(6-4-12)9-15(18-2)14-7-8-16-17(10-14)20-11-19-16/h3-8,10,15,18H,9,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine has a molecular weight of 269.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 61064188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).