N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine

C14H15NO2S — CID 63992421

IUPACN-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccsc1C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO2S/c1-9-5-6-18-14(9)10(2)15-11-3-4-12-13(7-11)17-8-16-12/h3-7,10,15H,8H2,1-2H3
InChIKeyGWIARNZGZJIQAQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.96
Rot. Bonds3

About N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine

N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 63992421) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID63992421
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC NameN-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccsc1C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO2S/c1-9-5-6-18-14(9)10(2)15-11-3-4-12-13(7-11)17-8-16-12/h3-7,10,15H,8H2,1-2H3
InChIKeyGWIARNZGZJIQAQ-UHFFFAOYSA-N
XLogP3.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
3-chloro-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992819
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
CID 82127332
N-[1-(3-methylthiophen-2-yl)ethyl]-4-pyrrolidin-1-ylaniline
CID 63990671
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722
2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]-3H-benzimidazol-5-amine
CID 63991681
N-[1-(3-methylthiophen-2-yl)ethyl]-4-piperidin-1-ylaniline
CID 63992461
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine (CID 63992421) is N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine is Cc1ccsc1C(C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is GWIARNZGZJIQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-5-6-18-14(9)10(2)15-11-3-4-12-13(7-11)17-8-16-12/h3-7,10,15H,8H2,1-2H3.
What are the key properties of N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine?
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 261.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63992421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).