(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone

C16H15NO3 — CID 715369

IUPAC(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1
InChIInChI=1S/C16H15NO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7,17H2,1H3
InChIKeyDYFLIZDYFKXDTR-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.58
Rot. Bonds2

About (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone

(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone (PubChem CID 715369) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone
PubChem CID715369
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1
InChIInChI=1S/C16H15NO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7,17H2,1H3
InChIKeyDYFLIZDYFKXDTR-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': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)-1-propanone
CID 766936
Methyl 7-amino-2,3-dihydro-1,4-benzodioxin-6-carboxylate
CID 3146109
(7-Amino-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(phenyl)methanone
CID 769176
Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CID 602085
4-(Benzyloxy)-5-methoxy-2-nitrobenzaldehyde
CID 561363
1-(7-Amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2834221
N-(7-(4-Methylbenzoyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
CID 1252935
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3142819
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 652324
N-(7-Acetyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-methylbenzenesulfonamide
CID 1263107
2-fluoro-N-[7-(2-methylpropanoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]benzamide
CID 1510062

Frequently Asked Questions

What is the IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone?
The IUPAC name of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone (CID 715369) is (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc3c(cc2N)OCCO3)cc1.
What is the InChIKey of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone?
The InChIKey is DYFLIZDYFKXDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-2-4-11(5-3-10)16(18)12-8-14-15(9-13(12)17)20-7-6-19-14/h2-5,8-9H,6-7,17H2,1H3.
What are the key properties of (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone?
(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)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 (6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 715369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).