2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine

C13H13BrClNS — CID 113227156

IUPAC2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
SMILESClc1ccc(CNCCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrClNS/c14-13-6-5-12(17-13)7-8-16-9-10-1-3-11(15)4-2-10/h1-6,16H,7-9H2
InChIKeyMTMSBCIUNMCMKQ-UHFFFAOYSA-N
MW330.68 g/mol
LogP4.50
Rot. Bonds5

About 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine

2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine (PubChem CID 113227156) has the molecular formula C13H13BrClNS and a molecular weight of 330.68 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
PubChem CID113227156
Molecular FormulaC13H13BrClNS
Molecular Weight330.68 g/mol
Exact Mass328.96
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
SMILESClc1ccc(CNCCc2ccc(Br)s2)cc1
InChIInChI=1S/C13H13BrClNS/c14-13-6-5-12(17-13)7-8-16-9-10-1-3-11(15)4-2-10/h1-6,16H,7-9H2
InChIKeyMTMSBCIUNMCMKQ-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.68
LogP ≤ 54.50
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

2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-chlorophenyl)ethanol
CID 106046807
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 115213054
2-(5-bromothiophen-2-yl)-N-[(3-chloro-4-pyridinyl)methyl]ethanamine
CID 114140449
N'-[2-(5-bromothiophen-2-yl)ethyl]propane-1,3-diamine
CID 106042832
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
CID 115212276
2-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 106047182
2-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 113223446
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine (CID 113227156) is 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine is Clc1ccc(CNCCc2ccc(Br)s2)cc1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
The InChIKey is MTMSBCIUNMCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNS/c14-13-6-5-12(17-13)7-8-16-9-10-1-3-11(15)4-2-10/h1-6,16H,7-9H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine has a molecular weight of 330.68 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine is sourced from PubChem (CID 113227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).