2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine

C17H19NO3 — CID 90665682

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO3/c1-18-15(13-4-6-14(19-2)7-5-13)9-12-3-8-16-17(10-12)21-11-20-16/h3-8,10,15,18H,9,11H2,1-2H3
InChIKeyMMNFTQZBSRESAJ-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.93
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine

2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine (PubChem CID 90665682) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
PubChem CID90665682
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc2c(c1)OCO2)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO3/c1-18-15(13-4-6-14(19-2)7-5-13)9-12-3-8-16-17(10-12)21-11-20-16/h3-8,10,15,18H,9,11H2,1-2H3
InChIKeyMMNFTQZBSRESAJ-UHFFFAOYSA-N
XLogP2.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
1-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 61064519
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
1-(1,3-benzodioxol-5-yl)propan-2-yl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110185118

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine (CID 90665682) is 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine is CNC(Cc1ccc2c(c1)OCO2)c1ccc(OC)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
The InChIKey is MMNFTQZBSRESAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-15(13-4-6-14(19-2)7-5-13)9-12-3-8-16-17(10-12)21-11-20-16/h3-8,10,15,18H,9,11H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine?
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine has a molecular weight of 285.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 90665682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).