N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine

C27H30FNO2 — CID 142994793

IUPACN-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine
SMILESCCCCc1ccc(-c2ccc(CNc3ccc4c(c3)COC(C)(C)O4)c(F)c2)cc1
InChIInChI=1S/C27H30FNO2/c1-4-5-6-19-7-9-20(10-8-19)21-11-12-22(25(28)16-21)17-29-24-13-14-26-23(15-24)18-30-27(2,3)31-26/h7-16,29H,4-6,17-18H2,1-3H3
InChIKeyXGVLSXFLQGHTIB-UHFFFAOYSA-N
MW419.54 g/mol
LogP7.09
Rot. Bonds7

About N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine

N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine (PubChem CID 142994793) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine
PubChem CID142994793
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC NameN-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine
SMILESCCCCc1ccc(-c2ccc(CNc3ccc4c(c3)COC(C)(C)O4)c(F)c2)cc1
InChIInChI=1S/C27H30FNO2/c1-4-5-6-19-7-9-20(10-8-19)21-11-12-22(25(28)16-21)17-29-24-13-14-26-23(15-24)18-30-27(2,3)31-26/h7-16,29H,4-6,17-18H2,1-3H3
InChIKeyXGVLSXFLQGHTIB-UHFFFAOYSA-N
XLogP7.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 57.09
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-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine?
The IUPAC name of N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine (CID 142994793) is N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine is CCCCc1ccc(-c2ccc(CNc3ccc4c(c3)COC(C)(C)O4)c(F)c2)cc1.
What is the InChIKey of N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine?
The InChIKey is XGVLSXFLQGHTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-4-5-6-19-7-9-20(10-8-19)21-11-12-22(25(28)16-21)17-29-24-13-14-26-23(15-24)18-30-27(2,3)31-26/h7-16,29H,4-6,17-18H2,1-3H3.
What are the key properties of N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine?
N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine has a molecular weight of 419.54 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-butylphenyl)-2-fluorophenyl]methyl]-2,2-dimethyl-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 142994793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).