N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine

C19H23NO — CID 107148755

IUPACN-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)(C)c1ccc(NC2COCc3ccccc32)cc1
InChIInChI=1S/C19H23NO/c1-19(2,3)15-8-10-16(11-9-15)20-18-13-21-12-14-6-4-5-7-17(14)18/h4-11,18,20H,12-13H2,1-3H3
InChIKeyJLFSSXYVVBVVDL-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.67
Rot. Bonds2

About N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine

N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148755) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148755
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC NameN-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)(C)c1ccc(NC2COCc3ccccc32)cc1
InChIInChI=1S/C19H23NO/c1-19(2,3)15-8-10-16(11-9-15)20-18-13-21-12-14-6-4-5-7-17(14)18/h4-11,18,20H,12-13H2,1-3H3
InChIKeyJLFSSXYVVBVVDL-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107148755) is N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine is CC(C)(C)c1ccc(NC2COCc3ccccc32)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is JLFSSXYVVBVVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-19(2,3)15-8-10-16(11-9-15)20-18-13-21-12-14-6-4-5-7-17(14)18/h4-11,18,20H,12-13H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 281.40 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).