4-[(tert-butylamino)methyl]-7-methoxychromen-2-one

C15H19NO3 — CID 27149617

IUPAC4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-9-10-7-14(17)19-13-8-11(18-4)5-6-12(10)13/h5-8,16H,9H2,1-4H3
InChIKeyWCUDILVEFMJOKK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.69
Rot. Bonds3

About 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one

4-[(tert-butylamino)methyl]-7-methoxychromen-2-one (PubChem CID 27149617) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
PubChem CID27149617
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CNC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C15H19NO3/c1-15(2,3)16-9-10-7-14(17)19-13-8-11(18-4)5-6-12(10)13/h5-8,16H,9H2,1-4H3
InChIKeyWCUDILVEFMJOKK-UHFFFAOYSA-N
XLogP2.69
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735
4-[(3-chloro-4-fluoroanilino)methyl]-7-methoxychromen-2-one
CID 36587616
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
7-methoxy-4-[(3-phenylpropylamino)methyl]chromen-2-one
CID 9265675
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
4-[(1-adamantylmethylamino)methyl]-7-methoxychromen-2-one
CID 9265799

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one (CID 27149617) is 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one is COc1ccc2c(CNC(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one?
The InChIKey is WCUDILVEFMJOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)16-9-10-7-14(17)19-13-8-11(18-4)5-6-12(10)13/h5-8,16H,9H2,1-4H3.
What are the key properties of 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one?
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 27149617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).