N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine

C18H21NO2 — CID 4789444

IUPACN-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCC(C)(C)c1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)14-6-4-13(5-7-14)11-19-15-8-9-16-17(10-15)21-12-20-16/h4-10,19H,11-12H2,1-3H3
InChIKeySVYXUEBQQJKCSH-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.32
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine

N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 4789444) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID4789444
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCC(C)(C)c1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H21NO2/c1-18(2,3)14-6-4-13(5-7-14)11-19-15-8-9-16-17(10-15)21-12-20-16/h4-10,19H,11-12H2,1-3H3
InChIKeySVYXUEBQQJKCSH-UHFFFAOYSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.32
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-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 4789444) is N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine is CC(C)(C)c1ccc(CNc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is SVYXUEBQQJKCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18(2,3)14-6-4-13(5-7-14)11-19-15-8-9-16-17(10-15)21-12-20-16/h4-10,19H,11-12H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine?
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 283.37 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 4789444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).