N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine

C13H13Br2NS — CID 102830487

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
SMILESBrc1cc(CNCCc2ccccc2)sc1Br
InChIInChI=1S/C13H13Br2NS/c14-12-8-11(17-13(12)15)9-16-7-6-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2
InChIKeyTXODVBKNHSCTNJ-UHFFFAOYSA-N
MW375.13 g/mol
LogP4.61
Rot. Bonds5

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine (PubChem CID 102830487) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
PubChem CID102830487
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
SMILESBrc1cc(CNCCc2ccccc2)sc1Br
InChIInChI=1S/C13H13Br2NS/c14-12-8-11(17-13(12)15)9-16-7-6-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2
InChIKeyTXODVBKNHSCTNJ-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.13
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenylpropan-1-amine
CID 102830835
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
CID 102835423
1-(2-bromophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102834984
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
CID 4715741
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831664
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3-fluorophenyl)ethanamine
CID 102831662
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 102830826
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine (CID 102830487) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine is Brc1cc(CNCCc2ccccc2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine?
The InChIKey is TXODVBKNHSCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c14-12-8-11(17-13(12)15)9-16-7-6-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine has a molecular weight of 375.13 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 102830487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).