(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine

C9H12N2O2 — CID 89397007

IUPAC(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine
SMILESC[C@H]1COc2c(N)ccc(N)c2O1
InChIInChI=1S/C9H12N2O2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1
InChIKeyFKJJDQVYOLYUOI-YFKPBYRVSA-N
MW180.21 g/mol
LogP1.01
Rot. Bonds

About (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine

(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine (PubChem CID 89397007) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine.

Molecular Properties

Compound Name(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine
PubChem CID89397007
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine
SMILESC[C@H]1COc2c(N)ccc(N)c2O1
InChIInChI=1S/C9H12N2O2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1
InChIKeyFKJJDQVYOLYUOI-YFKPBYRVSA-N
XLogP1.01
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine?
The IUPAC name of (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine (CID 89397007) is (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine.
What is the SMILES notation for (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine?
The canonical SMILES for (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine is C[C@H]1COc2c(N)ccc(N)c2O1.
What is the InChIKey of (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine?
The InChIKey is FKJJDQVYOLYUOI-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-4-12-8-6(10)2-3-7(11)9(8)13-5/h2-3,5H,4,10-11H2,1H3/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine?
(3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine has a molecular weight of 180.21 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,3-dihydro-1,4-benzodioxine-5,8-diamine is sourced from PubChem (CID 89397007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).