(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone

C15H13NO3 — CID 116917269

IUPAC(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1cccc(N)c1)OCO2
InChIInChI=1S/C15H13NO3/c1-9-5-13-14(19-8-18-13)7-12(9)15(17)10-3-2-4-11(16)6-10/h2-7H,8,16H2,1H3
InChIKeyDKBYNHHCIRPOCM-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.54
Rot. Bonds2

About (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone

(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone (PubChem CID 116917269) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
PubChem CID116917269
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
SMILESCc1cc2c(cc1C(=O)c1cccc(N)c1)OCO2
InChIInChI=1S/C15H13NO3/c1-9-5-13-14(19-8-18-13)7-12(9)15(17)10-3-2-4-11(16)6-10/h2-7H,8,16H2,1H3
InChIKeyDKBYNHHCIRPOCM-UHFFFAOYSA-N
XLogP2.54
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.54
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

(4-aminophenyl)-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116917377
(3-aminophenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 57433379
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
(3-aminophenyl)-(4-hydroxy-2,6-dimethylphenyl)methanone
CID 95423867
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301
[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
(3-aminophenyl)-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 82266056
2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone (CID 116917269) is (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone is Cc1cc2c(cc1C(=O)c1cccc(N)c1)OCO2.
What is the InChIKey of (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone?
The InChIKey is DKBYNHHCIRPOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-9-5-13-14(19-8-18-13)7-12(9)15(17)10-3-2-4-11(16)6-10/h2-7H,8,16H2,1H3.
What are the key properties of (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone?
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone has a molecular weight of 255.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 116917269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).