N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

C15H18N2O3S — CID 63598633

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCOc1cc(CNC(C)c2nccs2)cc2c1OCCO2
InChIInChI=1S/C15H18N2O3S/c1-10(15-16-3-6-21-15)17-9-11-7-12(18-2)14-13(8-11)19-4-5-20-14/h3,6-8,10,17H,4-5,9H2,1-2H3
InChIKeyDKHARULIMNETTC-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.77
Rot. Bonds5

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 63598633) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID63598633
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCOc1cc(CNC(C)c2nccs2)cc2c1OCCO2
InChIInChI=1S/C15H18N2O3S/c1-10(15-16-3-6-21-15)17-9-11-7-12(18-2)14-13(8-11)19-4-5-20-14/h3,6-8,10,17H,4-5,9H2,1-2H3
InChIKeyDKHARULIMNETTC-UHFFFAOYSA-N
XLogP2.77
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine with MolForge

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612175
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599693
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 94600233
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 41117256
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-naphthalen-1-ylethanamine
CID 60590247
2-methoxy-5-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63597926
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886609
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 63598633) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is COc1cc(CNC(C)c2nccs2)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is DKHARULIMNETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10(15-16-3-6-21-15)17-9-11-7-12(18-2)14-13(8-11)19-4-5-20-14/h3,6-8,10,17H,4-5,9H2,1-2H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 306.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 63598633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).