1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one

C18H19NO3 — CID 9265711

IUPAC1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
SMILESCOC[C@@H](C)NCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C18H19NO3/c1-12(11-21-2)19-10-14-9-17(20)22-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9,12,19H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyIXLRCVCWEXCWOC-GFCCVEGCSA-N
MW297.35 g/mol
LogP3.07
Rot. Bonds5

About 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one

1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one (PubChem CID 9265711) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
PubChem CID9265711
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
SMILESCOC[C@@H](C)NCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C18H19NO3/c1-12(11-21-2)19-10-14-9-17(20)22-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9,12,19H,10-11H2,1-2H3/t12-/m1/s1
InChIKeyIXLRCVCWEXCWOC-GFCCVEGCSA-N
XLogP3.07
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
1-[[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]benzo[f]chromen-3-one
CID 9052201
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
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
N-(1-benzofuran-2-ylmethyl)-1-methoxypropan-2-amine
CID 43180579
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
4-methyl-N-[(3-oxobenzo[f]chromen-1-yl)methyl]benzenesulfonamide
CID 10068277
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 9262898
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625

Frequently Asked Questions

What is the IUPAC name of 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one (CID 9265711) is 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one is COC[C@@H](C)NCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one?
The InChIKey is IXLRCVCWEXCWOC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(11-21-2)19-10-14-9-17(20)22-16-8-7-13-5-3-4-6-15(13)18(14)16/h3-9,12,19H,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one?
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one has a molecular weight of 297.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9265711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).