(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine

C9H11NO2 — CID 94841715

IUPAC(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
SMILESCN[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H11NO2/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-5,9-10H,6H2,1H3/t9-/m0/s1
InChIKeySQLDBPQHRZBKDH-VIFPVBQESA-N
MW165.19 g/mol
LogP1.00
Rot. Bonds1

About (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine

(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine (PubChem CID 94841715) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
PubChem CID94841715
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
SMILESCN[C@@H]1COc2ccccc2O1
InChIInChI=1S/C9H11NO2/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-5,9-10H,6H2,1H3/t9-/m0/s1
InChIKeySQLDBPQHRZBKDH-VIFPVBQESA-N
XLogP1.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
2,3-dihydro-1,4-benzodioxin-3-ylthiourea
CID 90944583
2-(2,3-dihydro-1,4-benzodioxin-3-ylamino)ethanol
CID 70091861
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(2S)-N-methyl-3,4-dihydro-2H-chromen-2-amine
CID 70116238
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 65352612
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 70581515
3-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 84666894
2-(2,3-dihydro-1,4-benzodioxin-3-yl)propan-2-ol
CID 84665334
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The IUPAC name of (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine (CID 94841715) is (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine.
What is the SMILES notation for (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The canonical SMILES for (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine is CN[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
The InChIKey is SQLDBPQHRZBKDH-VIFPVBQESA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-9-6-11-7-4-2-3-5-8(7)12-9/h2-5,9-10H,6H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine?
(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine has a molecular weight of 165.19 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine is sourced from PubChem (CID 94841715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).