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

C19H22N2O2 — CID 4858068

IUPAC1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
SMILESCN(C)CCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H22N2O2/c1-21(2)11-5-10-20-13-15-12-18(22)23-17-9-8-14-6-3-4-7-16(14)19(15)17/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3
InChIKeyDDYKJXLIKRACSQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.99
Rot. Bonds6

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

1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one (PubChem CID 4858068) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
PubChem CID4858068
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
SMILESCN(C)CCCNCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C19H22N2O2/c1-21(2)11-5-10-20-13-15-12-18(22)23-17-9-8-14-6-3-4-7-16(14)19(15)17/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3
InChIKeyDDYKJXLIKRACSQ-UHFFFAOYSA-N
XLogP2.99
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one (CID 4858068) is 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one is CN(C)CCCNCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one?
The InChIKey is DDYKJXLIKRACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-21(2)11-5-10-20-13-15-12-18(22)23-17-9-8-14-6-3-4-7-16(14)19(15)17/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3.
What are the key properties of 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one?
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one has a molecular weight of 310.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 4858068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).