4-(tert-butylamino)chromen-2-one

C13H15NO2 — CID 101435366

IUPAC4-(tert-butylamino)chromen-2-one
SMILESCC(C)(C)Nc1cc(=O)oc2ccccc12
InChIInChI=1S/C13H15NO2/c1-13(2,3)14-10-8-12(15)16-11-7-5-4-6-9(10)11/h4-8,14H,1-3H3
InChIKeyBSHPYCLPBBPFAY-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.00
Rot. Bonds1

About 4-(tert-butylamino)chromen-2-one

4-(tert-butylamino)chromen-2-one (PubChem CID 101435366) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(tert-butylamino)chromen-2-one.

Molecular Properties

Compound Name4-(tert-butylamino)chromen-2-one
PubChem CID101435366
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(tert-butylamino)chromen-2-one
SMILESCC(C)(C)Nc1cc(=O)oc2ccccc12
InChIInChI=1S/C13H15NO2/c1-13(2,3)14-10-8-12(15)16-11-7-5-4-6-9(10)11/h4-8,14H,1-3H3
InChIKeyBSHPYCLPBBPFAY-UHFFFAOYSA-N
XLogP3.00
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethylamino)chromen-2-one
CID 119085544
4-(3-chloro-4-fluoroanilino)chromen-2-one
CID 11312308
dimethyltin;4-methylchromen-2-one
CID 175284443
4-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342629
4-ethoxychromen-2-one
CID 688703
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]hexanamide
CID 30343075
4-[3-[4-(3-methoxyisoquinolin-1-yl)piperazin-1-yl]propylamino]chromen-2-one
CID 155511431
1-N,5-N-ditert-butylnaphthalene-1,5-diamine
CID 58895651
N,4-dimethyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]pentanamide
CID 30343078
4-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethylamino]chromen-2-one
CID 155549145
N-methyl-N-[3-[(2-oxochromen-4-yl)amino]propyl]-4-propan-2-ylbenzamide
CID 30342817

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)chromen-2-one?
The IUPAC name of 4-(tert-butylamino)chromen-2-one (CID 101435366) is 4-(tert-butylamino)chromen-2-one.
What is the SMILES notation for 4-(tert-butylamino)chromen-2-one?
The canonical SMILES for 4-(tert-butylamino)chromen-2-one is CC(C)(C)Nc1cc(=O)oc2ccccc12.
What is the InChIKey of 4-(tert-butylamino)chromen-2-one?
The InChIKey is BSHPYCLPBBPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)14-10-8-12(15)16-11-7-5-4-6-9(10)11/h4-8,14H,1-3H3.
What are the key properties of 4-(tert-butylamino)chromen-2-one?
4-(tert-butylamino)chromen-2-one has a molecular weight of 217.27 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)chromen-2-one is sourced from PubChem (CID 101435366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).