1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol

C19H21Cl2NO3 — CID 146075592

IUPAC1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol
SMILESOC(CNC1CCc2ccccc2OC1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-16-5-3-6-17(21)19(16)25-12-15(23)10-22-14-9-8-13-4-1-2-7-18(13)24-11-14/h1-7,14-15,22-23H,8-12H2
InChIKeyPIFAXGWTMCARNW-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.72
Rot. Bonds6

About 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol

1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol (PubChem CID 146075592) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol
PubChem CID146075592
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol
SMILESOC(CNC1CCc2ccccc2OC1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C19H21Cl2NO3/c20-16-5-3-6-17(21)19(16)25-12-15(23)10-22-14-9-8-13-4-1-2-7-18(13)24-11-14/h1-7,14-15,22-23H,8-12H2
InChIKeyPIFAXGWTMCARNW-UHFFFAOYSA-N
XLogP3.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol with MolForge

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Related Compounds

1-(2-chloro-6-fluorophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 83050665
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]cyclohexan-1-ol
CID 62360958
1-(2,6-dichlorophenoxy)-3-[(2,2-dimethylcyclopentyl)amino]propan-2-ol
CID 79856856
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 107716500
3-[[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]methyl]cyclopentan-1-ol
CID 106129230
1-(2,3-dichlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 111466535
1-(2,6-dichlorophenoxy)-3-[(3-methylcyclopentyl)methylamino]propan-2-ol
CID 107412633
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
1-(2-methoxyphenoxy)-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol
CID 14751044
1-(2,6-dichlorophenoxy)-3-(3-ethylpentan-3-ylamino)propan-2-ol
CID 65039959
N-[(3-fluorocyclobutyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
CID 166265305

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol (CID 146075592) is 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol is OC(CNC1CCc2ccccc2OC1)COc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol?
The InChIKey is PIFAXGWTMCARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c20-16-5-3-6-17(21)19(16)25-12-15(23)10-22-14-9-8-13-4-1-2-7-18(13)24-11-14/h1-7,14-15,22-23H,8-12H2.
What are the key properties of 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol?
1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol has a molecular weight of 382.29 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenoxy)-3-(2,3,4,5-tetrahydro-1-benzoxepin-3-ylamino)propan-2-ol is sourced from PubChem (CID 146075592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).