1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one

C20H26N2O3 — CID 70513186

IUPAC1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(O)c(CNc2ccc(N)c(C(=O)CC(C)(C)C)c2)c1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)11-19(24)16-10-14(5-7-17(16)21)22-12-13-9-15(25-4)6-8-18(13)23/h5-10,22-23H,11-12,21H2,1-4H3
InChIKeyLQWAWEMZBCJPJK-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.21
Rot. Bonds6

About 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one

1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one (PubChem CID 70513186) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one
PubChem CID70513186
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(O)c(CNc2ccc(N)c(C(=O)CC(C)(C)C)c2)c1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)11-19(24)16-10-14(5-7-17(16)21)22-12-13-9-15(25-4)6-8-18(13)23/h5-10,22-23H,11-12,21H2,1-4H3
InChIKeyLQWAWEMZBCJPJK-UHFFFAOYSA-N
XLogP4.21
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-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

4-[(2-hydroxy-5-methoxyphenyl)methylamino]benzamide
CID 28614468
[4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]urea
CID 43744824
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
4-methoxy-2-[(4-methyl-3-nitroanilino)methyl]phenol
CID 43718257
2,6-dichloro-4-[(2-hydroxy-5-methoxyphenyl)methylamino]phenol
CID 107678999
2-[(1-benzothiophen-5-ylamino)methyl]-4-methoxyphenol
CID 43687645
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxy-N-methoxybenzamide
CID 10447743
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
2-chloro-4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzamide
CID 61261202
2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxyphenol
CID 28725691
2-[(2-ethylanilino)methyl]-4-methoxyphenol
CID 28617814

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one (CID 70513186) is 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one is COc1ccc(O)c(CNc2ccc(N)c(C(=O)CC(C)(C)C)c2)c1.
What is the InChIKey of 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is LQWAWEMZBCJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,3)11-19(24)16-10-14(5-7-17(16)21)22-12-13-9-15(25-4)6-8-18(13)23/h5-10,22-23H,11-12,21H2,1-4H3.
What are the key properties of 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one?
1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 342.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[(2-hydroxy-5-methoxyphenyl)methylamino]phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 70513186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).