N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

C12H12N2O2S — CID 66385101

IUPACN-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESNc1ccsc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2S/c13-9-3-4-17-12(9)6-14-8-1-2-10-11(5-8)16-7-15-10/h1-5,14H,6-7,13H2
InChIKeyAVBWZYOTHFVUFD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.67
Rot. Bonds3

About N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine

N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 66385101) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID66385101
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC NameN-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine
SMILESNc1ccsc1CNc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2S/c13-9-3-4-17-12(9)6-14-8-1-2-10-11(5-8)16-7-15-10/h1-5,14H,6-7,13H2
InChIKeyAVBWZYOTHFVUFD-UHFFFAOYSA-N
XLogP2.67
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]thiophen-3-amine
CID 66387107
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 79017133
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
2-[(1,3-benzodioxol-5-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135799401
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
2-[2-amino-5-(1,3-benzodioxol-5-ylmethylamino)phenyl]acetonitrile
CID 102624278
5-[(1,3-benzodioxol-5-ylamino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 28619927
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
N-[(3-ethylimidazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 66116957
N-[(5-fluoro-2-nitrophenyl)methyl]-1,3-benzodioxol-5-amine
CID 43443589
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 80700752
N-[1-(3-methylthiophen-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 63992421

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine (CID 66385101) is N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is Nc1ccsc1CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is AVBWZYOTHFVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-9-3-4-17-12(9)6-14-8-1-2-10-11(5-8)16-7-15-10/h1-5,14H,6-7,13H2.
What are the key properties of N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 248.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminothiophen-2-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66385101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).