6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol

C16H17NO4 — CID 82957694

IUPAC6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(N(C)Cc2cc3c(cc2O)OCO3)c1
InChIInChI=1S/C16H17NO4/c1-17(12-4-3-5-13(7-12)19-2)9-11-6-15-16(8-14(11)18)21-10-20-15/h3-8,18H,9-10H2,1-2H3
InChIKeyUVIQYOUSNGSPBH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.77
Rot. Bonds4

About 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol

6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 82957694) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol
PubChem CID82957694
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol
SMILESCOc1cccc(N(C)Cc2cc3c(cc2O)OCO3)c1
InChIInChI=1S/C16H17NO4/c1-17(12-4-3-5-13(7-12)19-2)9-11-6-15-16(8-14(11)18)21-10-20-15/h3-8,18H,9-10H2,1-2H3
InChIKeyUVIQYOUSNGSPBH-UHFFFAOYSA-N
XLogP2.77
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methoxy-6-[(3-methoxy-N-methylanilino)methyl]phenol
CID 104667268
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
4-bromo-3-[(3-methoxy-N-methylanilino)methyl]aniline
CID 115297677
3-[(3-methoxy-N-methylanilino)methyl]pyridine-2-carboxylic acid
CID 63069373
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273
4-[(3-methoxy-N-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80727338
5-methoxy-2-[(N,3,5-trimethylanilino)methyl]phenol
CID 82978542
N-[(2-bromo-5-methoxyphenyl)methyl]-3-fluoro-N-methylaniline
CID 65325822
6-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-1,3-benzodioxol-5-ol
CID 27080619

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol (CID 82957694) is 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol is COc1cccc(N(C)Cc2cc3c(cc2O)OCO3)c1.
What is the InChIKey of 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is UVIQYOUSNGSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-17(12-4-3-5-13(7-12)19-2)9-11-6-15-16(8-14(11)18)21-10-20-15/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol?
6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 287.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxy-N-methylanilino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 82957694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).