2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine

C17H22BrNS — CID 63522590

IUPAC2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
SMILESCCNCC(Cc1ccc(C)cc1)Cc1sccc1Br
InChIInChI=1S/C17H22BrNS/c1-3-19-12-15(11-17-16(18)8-9-20-17)10-14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3
InChIKeyQIWDZMFRYSPWBX-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.83
Rot. Bonds7

About 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine

2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine (PubChem CID 63522590) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
PubChem CID63522590
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
SMILESCCNCC(Cc1ccc(C)cc1)Cc1sccc1Br
InChIInChI=1S/C17H22BrNS/c1-3-19-12-15(11-17-16(18)8-9-20-17)10-14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3
InChIKeyQIWDZMFRYSPWBX-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
CID 66042276
2-[(3-bromothiophen-2-yl)methyl]-N-ethylpentan-1-amine
CID 62529321
2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 62529510
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63521712
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 63523324
2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-propylpropan-1-amine
CID 63521377
N-ethyl-2-(methoxymethyl)-3-(4-methylphenyl)propan-1-amine
CID 103984265
2-[(4-bromophenyl)methyl]-N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62516264
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
2-[(4-bromophenyl)methyl]-N-ethyl-3-(3-methylphenyl)propan-1-amine
CID 63523508
2-[(4-bromophenyl)methyl]-N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 63522958
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine (CID 63522590) is 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine is CCNCC(Cc1ccc(C)cc1)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine?
The InChIKey is QIWDZMFRYSPWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-3-19-12-15(11-17-16(18)8-9-20-17)10-14-6-4-13(2)5-7-14/h4-9,15,19H,3,10-12H2,1-2H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 63522590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).