2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline

C21H27NO3S — CID 129262246

IUPAC2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline
SMILESCCCOc1cc2c(cc1CCCc1ccc(OC)c(N)c1)OCCS2
InChIInChI=1S/C21H27NO3S/c1-3-9-24-19-14-21-20(25-10-11-26-21)13-16(19)6-4-5-15-7-8-18(23-2)17(22)12-15/h7-8,12-14H,3-6,9-11,22H2,1-2H3
InChIKeyNKILRAACFNMMFR-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.73
Rot. Bonds8

About 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline

2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline (PubChem CID 129262246) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline
PubChem CID129262246
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline
SMILESCCCOc1cc2c(cc1CCCc1ccc(OC)c(N)c1)OCCS2
InChIInChI=1S/C21H27NO3S/c1-3-9-24-19-14-21-20(25-10-11-26-21)13-16(19)6-4-5-15-7-8-18(23-2)17(22)12-15/h7-8,12-14H,3-6,9-11,22H2,1-2H3
InChIKeyNKILRAACFNMMFR-UHFFFAOYSA-N
XLogP4.73
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline 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

ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine
CID 145332825
6-propoxy-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43247834
5-[3-(4-ethylpiperazin-1-yl)propyl]-2-propoxyaniline
CID 82153563
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209
5-[2-(ethylamino)ethyl]-2-propoxyaniline
CID 82257618
5-[2-(3-butoxypropylamino)ethyl]-2-propoxyaniline
CID 95408697
3-(3-amino-4-propoxyphenyl)-N,N-dipropylpropanamide
CID 94759946
3-(3-amino-4-methoxyphenyl)-N,N-dibutylpropanamide
CID 82071433
2-methoxy-5-[3-(3-methoxypropylamino)propyl]aniline
CID 82153268
3-(3-amino-4-propoxyphenyl)-N,N-dimethylpropanamide
CID 82153364
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
5-[2-(3-morpholin-4-ylpropylamino)ethyl]-2-propoxyaniline
CID 95408695

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline?
The IUPAC name of 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline (CID 129262246) is 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline is CCCOc1cc2c(cc1CCCc1ccc(OC)c(N)c1)OCCS2.
What is the InChIKey of 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline?
The InChIKey is NKILRAACFNMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-3-9-24-19-14-21-20(25-10-11-26-21)13-16(19)6-4-5-15-7-8-18(23-2)17(22)12-15/h7-8,12-14H,3-6,9-11,22H2,1-2H3.
What are the key properties of 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline?
2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline has a molecular weight of 373.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline is sourced from PubChem (CID 129262246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).