1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine

C16H17NO2 — CID 82540311

IUPAC1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO2/c1-11(17-2)12-4-3-5-13(8-12)14-6-7-15-16(9-14)19-10-18-15/h3-9,11,17H,10H2,1-2H3
InChIKeyPANXLDMXXHOWCP-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.36
Rot. Bonds3

About 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine

1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine (PubChem CID 82540311) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine
PubChem CID82540311
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H17NO2/c1-11(17-2)12-4-3-5-13(8-12)14-6-7-15-16(9-14)19-10-18-15/h3-9,11,17H,10H2,1-2H3
InChIKeyPANXLDMXXHOWCP-UHFFFAOYSA-N
XLogP3.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-[3-(1,3-benzodioxol-5-yl)phenyl]ethanamine
CID 82541897
1-[3-(4-bromophenyl)phenyl]-N-methylethanamine
CID 63888721
1-[3-(3-bromophenyl)phenyl]-N-methylethanamine
CID 113324687
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-methyl-1-[3-(3-propylphenyl)phenyl]ethanamine
CID 116545342
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
5-(1,3-benzodioxol-5-yl)-N-propan-2-ylpyrimidin-2-amine
CID 116977203

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine (CID 82540311) is 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine is CNC(C)c1cccc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine?
The InChIKey is PANXLDMXXHOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(17-2)12-4-3-5-13(8-12)14-6-7-15-16(9-14)19-10-18-15/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine?
1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine has a molecular weight of 255.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82540311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).