4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one

C22H25NO2 — CID 46269071

IUPAC4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCCCN(Cc1ccccc1)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H25NO2/c1-4-12-23(14-18-8-6-5-7-9-18)15-19-13-21(24)25-22-17(3)16(2)10-11-20(19)22/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyWDBMBRDJRHJDKI-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.82
Rot. Bonds6

About 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one

4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one (PubChem CID 46269071) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
PubChem CID46269071
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one
SMILESCCCN(Cc1ccccc1)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C22H25NO2/c1-4-12-23(14-18-8-6-5-7-9-18)15-19-13-21(24)25-22-17(3)16(2)10-11-20(19)22/h5-11,13H,4,12,14-15H2,1-3H3
InChIKeyWDBMBRDJRHJDKI-UHFFFAOYSA-N
XLogP4.82
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[benzyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 943563
2-[[butyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135809150
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[(2-phenylethylamino)methyl]chromen-2-one
CID 7492362
4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 8841538
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
N,N-dibenzylpropan-1-amine
CID 10840212
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
7,8-dimethyl-4-[(4-propylpyridin-1-ium-1-yl)methyl]chromen-2-one
CID 8877500
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one (CID 46269071) is 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one is CCCN(Cc1ccccc1)Cc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is WDBMBRDJRHJDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-12-23(14-18-8-6-5-7-9-18)15-19-13-21(24)25-22-17(3)16(2)10-11-20(19)22/h5-11,13H,4,12,14-15H2,1-3H3.
What are the key properties of 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one?
4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(propyl)amino]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 46269071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).