N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine

C13H14N2O2S — CID 63242514

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1csc(CCNCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H14N2O2S/c1-2-11-12(17-9-16-11)7-10(1)8-14-4-3-13-15-5-6-18-13/h1-2,5-7,14H,3-4,8-9H2
InChIKeyKHFBAOJWRCICSV-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 63242514) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID63242514
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESc1csc(CCNCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H14N2O2S/c1-2-11-12(17-9-16-11)7-10(1)8-14-4-3-13-15-5-6-18-13/h1-2,5-7,14H,3-4,8-9H2
InChIKeyKHFBAOJWRCICSV-UHFFFAOYSA-N
XLogP2.20
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 62196657
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine (CID 63242514) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine is c1csc(CCNCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is KHFBAOJWRCICSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-11-12(17-9-16-11)7-10(1)8-14-4-3-13-15-5-6-18-13/h1-2,5-7,14H,3-4,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 262.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 63242514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).