N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine

C14H15NO2S — CID 39361390

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
SMILESc1csc(CCNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H15NO2S/c1-2-12(18-7-1)5-6-15-9-11-3-4-13-14(8-11)17-10-16-13/h1-4,7-8,15H,5-6,9-10H2
InChIKeyKBWGYKCFUSVDMT-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.81
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine (PubChem CID 39361390) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
PubChem CID39361390
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
SMILESc1csc(CCNCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H15NO2S/c1-2-12(18-7-1)5-6-15-9-11-3-4-13-14(8-11)17-10-16-13/h1-4,7-8,15H,5-6,9-10H2
InChIKeyKBWGYKCFUSVDMT-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242514
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-(1,3-benzodioxol-5-ylmethyl)-5-thiophen-2-ylpentanamide
CID 110297708
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
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-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
N,N'-bis(1,3-benzodioxol-5-ylmethyl)-N'-benzylethane-1,2-diamine
CID 19369982
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-thiophen-2-ylpentanamide
CID 110615618

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine (CID 39361390) is N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine is c1csc(CCNCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine?
The InChIKey is KBWGYKCFUSVDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-12(18-7-1)5-6-15-9-11-3-4-13-14(8-11)17-10-16-13/h1-4,7-8,15H,5-6,9-10H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine has a molecular weight of 261.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine is sourced from PubChem (CID 39361390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).