N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine

C12H14BrNOS — CID 115710435

IUPACN-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
SMILESCc1cc(CNCCc2ccco2)sc1Br
InChIInChI=1S/C12H14BrNOS/c1-9-7-11(16-12(9)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyPJZPKRMXLINDEV-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.74
Rot. Bonds5

About N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine

N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine (PubChem CID 115710435) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
PubChem CID115710435
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC NameN-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine
SMILESCc1cc(CNCCc2ccco2)sc1Br
InChIInChI=1S/C12H14BrNOS/c1-9-7-11(16-12(9)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7,14H,4-5,8H2,1H3
InChIKeyPJZPKRMXLINDEV-UHFFFAOYSA-N
XLogP3.74
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 115875898
N-[(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 79982113
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 79981814
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2,2-difluoroethanamine
CID 115407076
N-[(4-ethylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 43395380
methyl 2-[5-[[2-(furan-2-yl)ethylamino]methyl]thiophen-2-yl]acetate
CID 82894780
N-[(2-bromo-5-fluorophenyl)methyl]-2-(furan-2-yl)ethanamine
CID 54907341
2-(furan-2-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 43395504
2-(furan-2-yl)-N-[(2-methylquinolin-4-yl)methyl]ethanamine
CID 78942785
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
N-[2-(furan-2-yl)ethyl]-2,2-dimethoxyethanamine
CID 63684806
4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 61469654

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The IUPAC name of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine (CID 115710435) is N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine.
What is the SMILES notation for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The canonical SMILES for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine is Cc1cc(CNCCc2ccco2)sc1Br.
What is the InChIKey of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
The InChIKey is PJZPKRMXLINDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-9-7-11(16-12(9)13)8-14-5-4-10-3-2-6-15-10/h2-3,6-7,14H,4-5,8H2,1H3.
What are the key properties of N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine?
N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine has a molecular weight of 300.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methylthiophen-2-yl)methyl]-2-(furan-2-yl)ethanamine is sourced from PubChem (CID 115710435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).