(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C16H15NO3 — CID 116917377

IUPAC(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(N)cc1)OCCO2
InChIInChI=1S/C16H15NO3/c1-10-8-14-15(20-7-6-19-14)9-13(10)16(18)11-2-4-12(17)5-3-11/h2-5,8-9H,6-7,17H2,1H3
InChIKeyKJHDAMSWBJFQHX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.58
Rot. Bonds2

About (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 116917377) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID116917377
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1ccc(N)cc1)OCCO2
InChIInChI=1S/C16H15NO3/c1-10-8-14-15(20-7-6-19-14)9-13(10)16(18)11-2-4-12(17)5-3-11/h2-5,8-9H,6-7,17H2,1H3
InChIKeyKJHDAMSWBJFQHX-UHFFFAOYSA-N
XLogP2.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
(4-aminophenyl)-(2,3,4,5-tetramethylphenyl)methanone
CID 88611707
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 43629621
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 107123644
N'-hydroxy-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboximidamide
CID 82492461
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850973
3,3-dimethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-one
CID 82498713
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-iodophenyl)methanone
CID 5200268
7-methyl-N,N-dipropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 110763715
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 65360475
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 116917377) is (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Cc1cc2c(cc1C(=O)c1ccc(N)cc1)OCCO2.
What is the InChIKey of (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is KJHDAMSWBJFQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-8-14-15(20-7-6-19-14)9-13(10)16(18)11-2-4-12(17)5-3-11/h2-5,8-9H,6-7,17H2,1H3.
What are the key properties of (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 269.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 116917377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).