1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one

C19H21NO2 — CID 2008611

IUPAC1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one
SMILESCCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H21NO2/c1-3-4-11-20(2)13-15-12-18(21)22-17-10-9-14-7-5-6-8-16(14)19(15)17/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyJMRPCSKBIXTCFK-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.18
Rot. Bonds5

About 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one

1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one (PubChem CID 2008611) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one
PubChem CID2008611
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one
SMILESCCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H21NO2/c1-3-4-11-20(2)13-15-12-18(21)22-17-10-9-14-7-5-6-8-16(14)19(15)17/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyJMRPCSKBIXTCFK-UHFFFAOYSA-N
XLogP4.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one (CID 2008611) is 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one is CCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one?
The InChIKey is JMRPCSKBIXTCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-3-4-11-20(2)13-15-12-18(21)22-17-10-9-14-7-5-6-8-16(14)19(15)17/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one?
1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one has a molecular weight of 295.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butyl(methyl)amino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2008611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).