1-(1,3-benzodioxol-5-yloxy)propan-2-amine

C10H13NO3 — CID 21474843

IUPAC1-(1,3-benzodioxol-5-yloxy)propan-2-amine
SMILESCC(N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-7(11)5-12-8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6,11H2,1H3
InChIKeyCVJWMEMRPWHNKM-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.14
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yloxy)propan-2-amine

1-(1,3-benzodioxol-5-yloxy)propan-2-amine (PubChem CID 21474843) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)propan-2-amine
PubChem CID21474843
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(1,3-benzodioxol-5-yloxy)propan-2-amine
SMILESCC(N)COc1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-7(11)5-12-8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6,11H2,1H3
InChIKeyCVJWMEMRPWHNKM-UHFFFAOYSA-N
XLogP1.14
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
2-(1,3-benzodioxol-5-yloxy)-1-cyclopentylethanamine
CID 104748816
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
5-(2-bromo-3,3,3-trifluoropropoxy)-1,3-benzodioxole
CID 64757101
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)propan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)propan-2-amine (CID 21474843) is 1-(1,3-benzodioxol-5-yloxy)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)propan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)propan-2-amine is CC(N)COc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)propan-2-amine?
The InChIKey is CVJWMEMRPWHNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7(11)5-12-8-2-3-9-10(4-8)14-6-13-9/h2-4,7H,5-6,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)propan-2-amine?
1-(1,3-benzodioxol-5-yloxy)propan-2-amine has a molecular weight of 195.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)propan-2-amine is sourced from PubChem (CID 21474843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).