3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline

C14H17BrN2S — CID 115212276

IUPAC3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
SMILESCNc1cccc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2S/c1-16-12-4-2-3-11(9-12)10-17-8-7-13-5-6-14(15)18-13/h2-6,9,16-17H,7-8,10H2,1H3
InChIKeyHOBDLLHTPRBPCS-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.88
Rot. Bonds6

About 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline (PubChem CID 115212276) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline.

Molecular Properties

Compound Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
PubChem CID115212276
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
SMILESCNc1cccc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2S/c1-16-12-4-2-3-11(9-12)10-17-8-7-13-5-6-14(15)18-13/h2-6,9,16-17H,7-8,10H2,1H3
InChIKeyHOBDLLHTPRBPCS-UHFFFAOYSA-N
XLogP3.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromothiophen-2-yl)methyl]-N-methylaniline
CID 116925874
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 115213054
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106095235
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
N-[(2-bromo-4-methylphenyl)methyl]-2-(5-bromothiophen-2-yl)ethanamine
CID 114140050
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111863294
2-(5-bromothiophen-2-yl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 103527080
3-[(2,2-dimethylpropylamino)methyl]-N-methylaniline
CID 115212181

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline?
The IUPAC name of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline (CID 115212276) is 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline.
What is the SMILES notation for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline?
The canonical SMILES for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline is CNc1cccc(CNCCc2ccc(Br)s2)c1.
What is the InChIKey of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline?
The InChIKey is HOBDLLHTPRBPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-16-12-4-2-3-11(9-12)10-17-8-7-13-5-6-14(15)18-13/h2-6,9,16-17H,7-8,10H2,1H3.
What are the key properties of 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline?
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline has a molecular weight of 325.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline is sourced from PubChem (CID 115212276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).