6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine

C9H12N2O2 — CID 55255862

IUPAC6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
SMILESC[C@H](N)c1cc2c(cc1N)OCO2
InChIInChI=1S/C9H12N2O2/c1-5(10)6-2-8-9(3-7(6)11)13-4-12-8/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1
InChIKeyOQPNPOAYWJILTP-YFKPBYRVSA-N
MW180.21 g/mol
LogP1.02
Rot. Bonds1

About 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine

6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine (PubChem CID 55255862) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
PubChem CID55255862
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine
SMILESC[C@H](N)c1cc2c(cc1N)OCO2
InChIInChI=1S/C9H12N2O2/c1-5(10)6-2-8-9(3-7(6)11)13-4-12-8/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1
InChIKeyOQPNPOAYWJILTP-YFKPBYRVSA-N
XLogP1.02
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
1-(6-chloro-1,3-benzodioxol-4-yl)ethanamine
CID 58707338
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1-(6-propan-2-yl-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117408361
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine (CID 55255862) is 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine is C[C@H](N)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine?
The InChIKey is OQPNPOAYWJILTP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(10)6-2-8-9(3-7(6)11)13-4-12-8/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1.
What are the key properties of 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine?
6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine has a molecular weight of 180.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminoethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 55255862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).