N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine

C14H16BrNS — CID 78911495

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1cc(Br)cs1
InChIInChI=1S/C14H16BrNS/c1-11-4-2-3-5-12(11)6-7-16-9-14-8-13(15)10-17-14/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyPNJRUMGXECEBOL-UHFFFAOYSA-N
MW310.26 g/mol
LogP4.15
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine (PubChem CID 78911495) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
PubChem CID78911495
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1CCNCc1cc(Br)cs1
InChIInChI=1S/C14H16BrNS/c1-11-4-2-3-5-12(11)6-7-16-9-14-8-13(15)10-17-14/h2-5,8,10,16H,6-7,9H2,1H3
InChIKeyPNJRUMGXECEBOL-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 54.15
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-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911502
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[(4-bromo-2-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910576
2-(5-bromofuran-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 115732892
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79763664
3-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]aniline
CID 65348148
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289929
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55089292
N-[[2-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 28879716

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine (CID 78911495) is N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine is Cc1ccccc1CCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine?
The InChIKey is PNJRUMGXECEBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-11-4-2-3-5-12(11)6-7-16-9-14-8-13(15)10-17-14/h2-5,8,10,16H,6-7,9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine has a molecular weight of 310.26 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 78911495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).