1-(1,3-benzodioxol-5-yl)-N-methylethanamine

C10H13NO2 — CID 6424509

IUPAC1-(1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2/c1-7(11-2)8-3-4-9-10(5-8)13-6-12-9/h3-5,7,11H,6H2,1-2H3
InChIKeyUSAUUVXZKYYZIL-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.70
Rot. Bonds2

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

1-(1,3-benzodioxol-5-yl)-N-methylethanamine (PubChem CID 6424509) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methylethanamine
PubChem CID6424509
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methylethanamine
SMILESCNC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO2/c1-7(11-2)8-3-4-9-10(5-8)13-6-12-9/h3-5,7,11H,6H2,1-2H3
InChIKeyUSAUUVXZKYYZIL-UHFFFAOYSA-N
XLogP1.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-[3-(1,3-benzodioxol-5-yl)phenyl]-N-methylethanamine
CID 82540311
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methylethanamine (CID 6424509) is 1-(1,3-benzodioxol-5-yl)-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methylethanamine is CNC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methylethanamine?
The InChIKey is USAUUVXZKYYZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11-2)8-3-4-9-10(5-8)13-6-12-9/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methylethanamine?
1-(1,3-benzodioxol-5-yl)-N-methylethanamine has a molecular weight of 179.22 g/mol, XLogP of 1.70, 2 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-methylethanamine is sourced from PubChem (CID 6424509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).