N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline

C20H27FN2 — CID 166890770

IUPACN-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline
SMILESCC(C)(C)c1cc(NCC(C)(C)c2cccc(N)c2)ccc1F
InChIInChI=1S/C20H27FN2/c1-19(2,3)17-12-16(9-10-18(17)21)23-13-20(4,5)14-7-6-8-15(22)11-14/h6-12,23H,13,22H2,1-5H3
InChIKeyLGGNQXCUQUSSOI-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.10
Rot. Bonds4

About N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline

N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline (PubChem CID 166890770) has the molecular formula C20H27FN2 and a molecular weight of 314.45 g/mol. Its IUPAC name is N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline.

Molecular Properties

Compound NameN-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline
PubChem CID166890770
Molecular FormulaC20H27FN2
Molecular Weight314.45 g/mol
Exact Mass314.22
IUPAC NameN-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline
SMILESCC(C)(C)c1cc(NCC(C)(C)c2cccc(N)c2)ccc1F
InChIInChI=1S/C20H27FN2/c1-19(2,3)17-12-16(9-10-18(17)21)23-13-20(4,5)14-7-6-8-15(22)11-14/h6-12,23H,13,22H2,1-5H3
InChIKeyLGGNQXCUQUSSOI-UHFFFAOYSA-N
XLogP5.10
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline?
The IUPAC name of N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline (CID 166890770) is N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline.
What is the SMILES notation for N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline?
The canonical SMILES for N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline is CC(C)(C)c1cc(NCC(C)(C)c2cccc(N)c2)ccc1F.
What is the InChIKey of N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline?
The InChIKey is LGGNQXCUQUSSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2/c1-19(2,3)17-12-16(9-10-18(17)21)23-13-20(4,5)14-7-6-8-15(22)11-14/h6-12,23H,13,22H2,1-5H3.
What are the key properties of N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline?
N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline has a molecular weight of 314.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenyl)-2-methylpropyl]-3-tert-butyl-4-fluoroaniline is sourced from PubChem (CID 166890770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).