N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine

C13H13ClN2O2S — CID 168583886

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc2c(cc1NCc1cnc(Cl)s1)OCCO2
InChIInChI=1S/C13H13ClN2O2S/c1-8-4-11-12(18-3-2-17-11)5-10(8)15-6-9-7-16-13(14)19-9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyZETZAMVBHOEHQI-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.49
Rot. Bonds3

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 168583886) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID168583886
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc2c(cc1NCc1cnc(Cl)s1)OCCO2
InChIInChI=1S/C13H13ClN2O2S/c1-8-4-11-12(18-3-2-17-11)5-10(8)15-6-9-7-16-13(14)19-9/h4-5,7,15H,2-3,6H2,1H3
InChIKeyZETZAMVBHOEHQI-UHFFFAOYSA-N
XLogP3.49
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-4-morpholin-4-ylaniline
CID 168579906
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-diethyl-3-methylbenzamide
CID 168579788
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenol
CID 168580519
3-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylphenyl]-1H-pyridazin-6-one
CID 168582967
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyaniline
CID 168583076
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1H-indol-7-amine
CID 168580069
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine (CID 168583886) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1cc2c(cc1NCc1cnc(Cl)s1)OCCO2.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ZETZAMVBHOEHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-4-11-12(18-3-2-17-11)5-10(8)15-6-9-7-16-13(14)19-9/h4-5,7,15H,2-3,6H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 296.78 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 168583886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).