N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine

C16H17NO2 — CID 784440

IUPACN-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H17NO2/c1-11-3-4-13(12(2)7-11)9-17-14-5-6-15-16(8-14)19-10-18-15/h3-8,17H,9-10H2,1-2H3
InChIKeyHMCFVTVUCIZQHO-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.64
Rot. Bonds3

About N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 784440) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID784440
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C16H17NO2/c1-11-3-4-13(12(2)7-11)9-17-14-5-6-15-16(8-14)19-10-18-15/h3-8,17H,9-10H2,1-2H3
InChIKeyHMCFVTVUCIZQHO-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.64
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-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 784440) is N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine is Cc1ccc(CNc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is HMCFVTVUCIZQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-3-4-13(12(2)7-11)9-17-14-5-6-15-16(8-14)19-10-18-15/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 255.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 784440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).