1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone

C15H13NO3 — CID 116917301

IUPAC1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
SMILESCNc1cccc(C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO3/c1-16-12-4-2-3-10(7-12)15(17)11-5-6-13-14(8-11)19-9-18-13/h2-8,16H,9H2,1H3
InChIKeyHJQHGXVDQSCKHN-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.69
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone

1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone (PubChem CID 116917301) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
PubChem CID116917301
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
SMILESCNc1cccc(C(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H13NO3/c1-16-12-4-2-3-10(7-12)15(17)11-5-6-13-14(8-11)19-9-18-13/h2-8,16H,9H2,1H3
InChIKeyHJQHGXVDQSCKHN-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
2-(3-benzoylanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823946
N-[3-(2-methylpropanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 969062
N-[3-(propanoylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 647324
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
3-(methylamino)benzamide
CID 18727714

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone (CID 116917301) is 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone is CNc1cccc(C(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone?
The InChIKey is HJQHGXVDQSCKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-16-12-4-2-3-10(7-12)15(17)11-5-6-13-14(8-11)19-9-18-13/h2-8,16H,9H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone?
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone has a molecular weight of 255.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone is sourced from PubChem (CID 116917301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).