N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine

C14H14BrNO2S — CID 43392051

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
SMILESBrc1cc2c(cc1CNCCc1cccs1)OCO2
InChIInChI=1S/C14H14BrNO2S/c15-12-7-14-13(17-9-18-14)6-10(12)8-16-4-3-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2
InChIKeyLDHYDGONMPXRBC-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.57
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 43392051) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
PubChem CID43392051
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
SMILESBrc1cc2c(cc1CNCCc1cccs1)OCO2
InChIInChI=1S/C14H14BrNO2S/c15-12-7-14-13(17-9-18-14)6-10(12)8-16-4-3-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2
InChIKeyLDHYDGONMPXRBC-UHFFFAOYSA-N
XLogP3.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.57
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-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 39361390
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfinylethanamine
CID 113237593
N-[(2,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43312639

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine (CID 43392051) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine is Brc1cc2c(cc1CNCCc1cccs1)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is LDHYDGONMPXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-12-7-14-13(17-9-18-14)6-10(12)8-16-4-3-11-2-1-5-19-11/h1-2,5-7,16H,3-4,8-9H2.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 340.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 43392051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).