5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one

C26H35NO — CID 162255889

IUPAC5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCC2N
InChIInChI=1S/C13H19N.C13H16O/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14/h5-6,8,12H,4,7,14H2,1-3H3;5-6,8H,4,7H2,1-3H3
InChIKeyZYOYDXNRDIKCFQ-UHFFFAOYSA-N
MW377.57 g/mol
LogP6.04
Rot. Bonds

About 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one

5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one (PubChem CID 162255889) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one
PubChem CID162255889
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one
SMILESCC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCC2N
InChIInChI=1S/C13H19N.C13H16O/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14/h5-6,8,12H,4,7,14H2,1-3H3;5-6,8H,4,7H2,1-3H3
InChIKeyZYOYDXNRDIKCFQ-UHFFFAOYSA-N
XLogP6.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one?
The IUPAC name of 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one (CID 162255889) is 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one?
The canonical SMILES for 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one is CC(C)(C)c1ccc2c(c1)CCC2=O.CC(C)(C)c1ccc2c(c1)CCC2N.
What is the InChIKey of 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one?
The InChIKey is ZYOYDXNRDIKCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C13H16O/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(11)14/h5-6,8,12H,4,7,14H2,1-3H3;5-6,8H,4,7H2,1-3H3.
What are the key properties of 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one?
5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one has a molecular weight of 377.57 g/mol, XLogP of 6.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,3-dihydro-1H-inden-1-amine;5-tert-butyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 162255889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).