N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine

C20H26BrFN2O — CID 22978430

IUPACN-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine
SMILESCCC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1
InChIInChI=1S/C20H26BrFN2O/c1-4-20(2,3)14-15-12-16(21)19(17(22)13-15)25-11-7-10-24-18-8-5-6-9-23-18/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,23,24)
InChIKeyRQVBXNHMIUBXQY-UHFFFAOYSA-N
MW409.34 g/mol
LogP5.84
Rot. Bonds9

About N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine

N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine (PubChem CID 22978430) has the molecular formula C20H26BrFN2O and a molecular weight of 409.34 g/mol. Its IUPAC name is N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine
PubChem CID22978430
Molecular FormulaC20H26BrFN2O
Molecular Weight409.34 g/mol
Exact Mass408.12
IUPAC NameN-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine
SMILESCCC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1
InChIInChI=1S/C20H26BrFN2O/c1-4-20(2,3)14-15-12-16(21)19(17(22)13-15)25-11-7-10-24-18-8-5-6-9-23-18/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,23,24)
InChIKeyRQVBXNHMIUBXQY-UHFFFAOYSA-N
XLogP5.84
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine?
The IUPAC name of N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine (CID 22978430) is N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine.
What is the SMILES notation for N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine?
The canonical SMILES for N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine is CCC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1.
What is the InChIKey of N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine?
The InChIKey is RQVBXNHMIUBXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN2O/c1-4-20(2,3)14-15-12-16(21)19(17(22)13-15)25-11-7-10-24-18-8-5-6-9-23-18/h5-6,8-9,12-13H,4,7,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine?
N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine has a molecular weight of 409.34 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-bromo-4-(2,2-dimethylbutyl)-6-fluorophenoxy]propyl]pyridin-2-amine is sourced from PubChem (CID 22978430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).