2-tert-butyl-3,4-dihydro-2H-chromen-6-amine

C13H19NO — CID 117046595

IUPAC2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
SMILESCC(C)(C)C1CCc2cc(N)ccc2O1
InChIInChI=1S/C13H19NO/c1-13(2,3)12-7-4-9-8-10(14)5-6-11(9)15-12/h5-6,8,12H,4,7,14H2,1-3H3
InChIKeyXDFKTMGVDNVTQH-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.01
Rot. Bonds

About 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine

2-tert-butyl-3,4-dihydro-2H-chromen-6-amine (PubChem CID 117046595) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine.

Molecular Properties

Compound Name2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
PubChem CID117046595
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
SMILESCC(C)(C)C1CCc2cc(N)ccc2O1
InChIInChI=1S/C13H19NO/c1-13(2,3)12-7-4-9-8-10(14)5-6-11(9)15-12/h5-6,8,12H,4,7,14H2,1-3H3
InChIKeyXDFKTMGVDNVTQH-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine?
The IUPAC name of 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine (CID 117046595) is 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine.
What is the SMILES notation for 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine?
The canonical SMILES for 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine is CC(C)(C)C1CCc2cc(N)ccc2O1.
What is the InChIKey of 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine?
The InChIKey is XDFKTMGVDNVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-13(2,3)12-7-4-9-8-10(14)5-6-11(9)15-12/h5-6,8,12H,4,7,14H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine?
2-tert-butyl-3,4-dihydro-2H-chromen-6-amine has a molecular weight of 205.30 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4-dihydro-2H-chromen-6-amine is sourced from PubChem (CID 117046595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).