1-(1,3-benzodioxol-4-yl)propan-1-amine

C10H13NO2 — CID 55283444

IUPAC1-(1,3-benzodioxol-4-yl)propan-1-amine
SMILESCCC(N)c1cccc2c1OCO2
InChIInChI=1S/C10H13NO2/c1-2-8(11)7-4-3-5-9-10(7)13-6-12-9/h3-5,8H,2,6,11H2,1H3
InChIKeyJFZOMWQWYOPVTP-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.83
Rot. Bonds2

About 1-(1,3-benzodioxol-4-yl)propan-1-amine

1-(1,3-benzodioxol-4-yl)propan-1-amine (PubChem CID 55283444) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)propan-1-amine
PubChem CID55283444
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(1,3-benzodioxol-4-yl)propan-1-amine
SMILESCCC(N)c1cccc2c1OCO2
InChIInChI=1S/C10H13NO2/c1-2-8(11)7-4-3-5-9-10(7)13-6-12-9/h3-5,8H,2,6,11H2,1H3
InChIKeyJFZOMWQWYOPVTP-UHFFFAOYSA-N
XLogP1.83
TPSA44.48 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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
1-[2-(1,3-benzodioxol-4-yl)butyl]cyclopropan-1-amine
CID 83911793
3-(1,3-benzodioxol-4-yl)-2-methylidenepentan-1-amine
CID 67852886
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)propan-1-amine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)propan-1-amine (CID 55283444) is 1-(1,3-benzodioxol-4-yl)propan-1-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)propan-1-amine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)propan-1-amine is CCC(N)c1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)propan-1-amine?
The InChIKey is JFZOMWQWYOPVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-8(11)7-4-3-5-9-10(7)13-6-12-9/h3-5,8H,2,6,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-4-yl)propan-1-amine?
1-(1,3-benzodioxol-4-yl)propan-1-amine has a molecular weight of 179.22 g/mol, XLogP of 1.83, 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-4-yl)propan-1-amine is sourced from PubChem (CID 55283444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).