N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine

C17H25NSe — CID 11244166

IUPACN-butyl-3-tert-butyl-1H-isoselenochromen-1-amine
SMILESCCCCNC1[Se]C(C(C)(C)C)=Cc2ccccc21
InChIInChI=1S/C17H25NSe/c1-5-6-11-18-16-14-10-8-7-9-13(14)12-15(19-16)17(2,3)4/h7-10,12,16,18H,5-6,11H2,1-4H3
InChIKeyTXTBQXYHSDXXEY-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.18
Rot. Bonds4

About N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine

N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine (PubChem CID 11244166) has the molecular formula C17H25NSe and a molecular weight of 322.35 g/mol. Its IUPAC name is N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine.

Molecular Properties

Compound NameN-butyl-3-tert-butyl-1H-isoselenochromen-1-amine
PubChem CID11244166
Molecular FormulaC17H25NSe
Molecular Weight322.35 g/mol
Exact Mass323.12
IUPAC NameN-butyl-3-tert-butyl-1H-isoselenochromen-1-amine
SMILESCCCCNC1[Se]C(C(C)(C)C)=Cc2ccccc21
InChIInChI=1S/C17H25NSe/c1-5-6-11-18-16-14-10-8-7-9-13(14)12-15(19-16)17(2,3)4/h7-10,12,16,18H,5-6,11H2,1-4H3
InChIKeyTXTBQXYHSDXXEY-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine?
The IUPAC name of N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine (CID 11244166) is N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine.
What is the SMILES notation for N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine?
The canonical SMILES for N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine is CCCCNC1[Se]C(C(C)(C)C)=Cc2ccccc21.
What is the InChIKey of N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine?
The InChIKey is TXTBQXYHSDXXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NSe/c1-5-6-11-18-16-14-10-8-7-9-13(14)12-15(19-16)17(2,3)4/h7-10,12,16,18H,5-6,11H2,1-4H3.
What are the key properties of N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine?
N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine has a molecular weight of 322.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-tert-butyl-1H-isoselenochromen-1-amine is sourced from PubChem (CID 11244166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).