N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine

C17H22BrNS — CID 115849158

IUPACN-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1ccc(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-4-8-19-16(11-17-15(18)7-9-20-17)14-6-5-12(2)10-13(14)3/h5-7,9-10,16,19H,4,8,11H2,1-3H3
InChIKeyQCROGNSMUXQNRA-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.41
Rot. Bonds6

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

N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine (PubChem CID 115849158) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
PubChem CID115849158
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1ccc(C)cc1C
InChIInChI=1S/C17H22BrNS/c1-4-8-19-16(11-17-15(18)7-9-20-17)14-6-5-12(2)10-13(14)3/h5-7,9-10,16,19H,4,8,11H2,1-3H3
InChIKeyQCROGNSMUXQNRA-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471
2-(3-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)-N-ethylethanamine
CID 115849156
1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine
CID 115849045
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
N-[2-(3-bromothiophen-2-yl)-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115849219
2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethanol
CID 65148432
N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
CID 115848866
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115849084
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
N-[2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62602066
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
N-[1-(2,4-dimethylphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105030701

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine (CID 115849158) is N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)c1ccc(C)cc1C.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The InChIKey is QCROGNSMUXQNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-4-8-19-16(11-17-15(18)7-9-20-17)14-6-5-12(2)10-13(14)3/h5-7,9-10,16,19H,4,8,11H2,1-3H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine has a molecular weight of 352.34 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115849158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).