1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one

C21H26N2O2 — CID 9262898

IUPAC1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
SMILESCC(C)(C)NCCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H26N2O2/c1-21(2,3)23-12-6-11-22-14-16-13-19(24)25-18-10-9-15-7-4-5-8-17(15)20(16)18/h4-5,7-10,13,22-23H,6,11-12,14H2,1-3H3
InChIKeyIWYGIKIHPBUHEC-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.81
Rot. Bonds6

About 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one

1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one (PubChem CID 9262898) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
PubChem CID9262898
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
SMILESCC(C)(C)NCCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C21H26N2O2/c1-21(2,3)23-12-6-11-22-14-16-13-19(24)25-18-10-9-15-7-4-5-8-17(15)20(16)18/h4-5,7-10,13,22-23H,6,11-12,14H2,1-3H3
InChIKeyIWYGIKIHPBUHEC-UHFFFAOYSA-N
XLogP3.81
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9265729
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
CID 10068277
1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
CID 2020836
(3-oxobenzo[f]chromen-1-yl)methyl 4-tert-butylcyclohexane-1-carboxylate
CID 5140670

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one (CID 9262898) is 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one is CC(C)(C)NCCCNCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one?
The InChIKey is IWYGIKIHPBUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)23-12-6-11-22-14-16-13-19(24)25-18-10-9-15-7-4-5-8-17(15)20(16)18/h4-5,7-10,13,22-23H,6,11-12,14H2,1-3H3.
What are the key properties of 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one?
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one has a molecular weight of 338.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9262898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).