N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine

C15H15NO2 — CID 784299

IUPACN-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO2/c1-11-3-2-4-12(7-11)9-16-13-5-6-14-15(8-13)18-10-17-14/h2-8,16H,9-10H2,1H3
InChIKeyUMYYTLHQCADPAU-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.34
Rot. Bonds3

About N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 784299) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID784299
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC NameN-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO2/c1-11-3-2-4-12(7-11)9-16-13-5-6-14-15(8-13)18-10-17-14/h2-8,16H,9-10H2,1H3
InChIKeyUMYYTLHQCADPAU-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 784299) is N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine is Cc1cccc(CNc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is UMYYTLHQCADPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-3-2-4-12(7-11)9-16-13-5-6-14-15(8-13)18-10-17-14/h2-8,16H,9-10H2,1H3.
What are the key properties of N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 241.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 784299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).