5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one

C20H23NO3 — CID 138591380

IUPAC5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one
SMILESCOc1ccc(CNc2ccc3c(c2)CC(C)(C)C3=O)cc1OC
InChIInChI=1S/C20H23NO3/c1-20(2)11-14-10-15(6-7-16(14)19(20)22)21-12-13-5-8-17(23-3)18(9-13)24-4/h5-10,21H,11-12H2,1-4H3
InChIKeyJPIRWQALKDHICT-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.08
Rot. Bonds5

About 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one

5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one (PubChem CID 138591380) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one
PubChem CID138591380
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one
SMILESCOc1ccc(CNc2ccc3c(c2)CC(C)(C)C3=O)cc1OC
InChIInChI=1S/C20H23NO3/c1-20(2)11-14-10-15(6-7-16(14)19(20)22)21-12-13-5-8-17(23-3)18(9-13)24-4/h5-10,21H,11-12H2,1-4H3
InChIKeyJPIRWQALKDHICT-UHFFFAOYSA-N
XLogP4.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-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

N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2,3-dihydroindol-5-amine
CID 82538656
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
1-N-[(3,4-dimethoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 964328
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
6-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1,3-benzothiazol-2-one
CID 22433828
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
5-[(4-ethoxy-3-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058888
N-[(3,4-dimethoxyphenyl)methyl]-1-methylindol-5-amine
CID 82538657

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one (CID 138591380) is 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one is COc1ccc(CNc2ccc3c(c2)CC(C)(C)C3=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one?
The InChIKey is JPIRWQALKDHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2)11-14-10-15(6-7-16(14)19(20)22)21-12-13-5-8-17(23-3)18(9-13)24-4/h5-10,21H,11-12H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one?
5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one has a molecular weight of 325.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylamino]-2,2-dimethyl-3H-inden-1-one is sourced from PubChem (CID 138591380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).