N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine

C21H19NO3S — CID 22663983

IUPACN-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine
SMILESCOc1cc(CNc2ccc3c(c2)Oc2ccccc2S3)cc(OC)c1
InChIInChI=1S/C21H19NO3S/c1-23-16-9-14(10-17(12-16)24-2)13-22-15-7-8-21-19(11-15)25-18-5-3-4-6-20(18)26-21/h3-12,22H,13H2,1-2H3
InChIKeyFUEMGYWVNQFNSZ-UHFFFAOYSA-N
MW365.45 g/mol
LogP5.57
Rot. Bonds5

About N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine

N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine (PubChem CID 22663983) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine
PubChem CID22663983
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine
SMILESCOc1cc(CNc2ccc3c(c2)Oc2ccccc2S3)cc(OC)c1
InChIInChI=1S/C21H19NO3S/c1-23-16-9-14(10-17(12-16)24-2)13-22-15-7-8-21-19(11-15)25-18-5-3-4-6-20(18)26-21/h3-12,22H,13H2,1-2H3
InChIKeyFUEMGYWVNQFNSZ-UHFFFAOYSA-N
XLogP5.57
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine 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

3-[(2-methylpropan-2-yl)oxy]phenoxathiine
CID 18687734
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
N-[(3,5-dimethoxyphenyl)methyl]-4-propylaniline
CID 29030576
N-[(3,5-dimethoxyphenyl)methyl]quinolin-6-amine
CID 165347661
3-[(dibenzo-p-dioxin-2-ylamino)methyl]-2-methoxyphenol
CID 142075877
3-(1H-benzimidazol-2-yl)-4-chloro-N-[(3,5-dimethoxyphenyl)methyl]aniline
CID 70967023
2-[4-[(3,5-dimethoxyphenyl)methylamino]phenyl]-N-phenylacetamide
CID 42852472
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
N-[(3,5-dimethoxyphenyl)methyl]-2-methylindazol-5-amine
CID 59778805
N-[(3-fluoro-4-methoxyphenyl)methyl]-10H-phenothiazin-2-amine
CID 22664008
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine (CID 22663983) is N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine is COc1cc(CNc2ccc3c(c2)Oc2ccccc2S3)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine?
The InChIKey is FUEMGYWVNQFNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-23-16-9-14(10-17(12-16)24-2)13-22-15-7-8-21-19(11-15)25-18-5-3-4-6-20(18)26-21/h3-12,22H,13H2,1-2H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine?
N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine has a molecular weight of 365.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]phenoxathiin-3-amine is sourced from PubChem (CID 22663983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).