1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine

C18H24BrNS — CID 115849045

IUPAC1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cc(C)ccc1C)Cc1sccc1Br
InChIInChI=1S/C18H24BrNS/c1-4-8-20-16(12-18-17(19)7-9-21-18)11-15-10-13(2)5-6-14(15)3/h5-7,9-10,16,20H,4,8,11-12H2,1-3H3
InChIKeyDDCMRONQBNOXBT-UHFFFAOYSA-N
MW366.37 g/mol
LogP5.28
Rot. Bonds7

About 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine

1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine (PubChem CID 115849045) has the molecular formula C18H24BrNS and a molecular weight of 366.37 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine
PubChem CID115849045
Molecular FormulaC18H24BrNS
Molecular Weight366.37 g/mol
Exact Mass365.08
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine
SMILESCCCNC(Cc1cc(C)ccc1C)Cc1sccc1Br
InChIInChI=1S/C18H24BrNS/c1-4-8-20-16(12-18-17(19)7-9-21-18)11-15-10-13(2)5-6-14(15)3/h5-7,9-10,16,20H,4,8,11-12H2,1-3H3
InChIKeyDDCMRONQBNOXBT-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromothiophen-2-yl)-3-(2-methylphenyl)-N-propylpropan-2-amine
CID 63417463
N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 115849158
1-(3-bromothiophen-2-yl)-3-(4-methyl-1,3-thiazol-2-yl)-N-propylpropan-2-amine
CID 55120538
3-(3-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79088293
2-(3-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)-N-ethylethanamine
CID 115849156
1-(3-bromothiophen-2-yl)-N-propyl-3-thiophen-3-ylpropan-2-amine
CID 105139513
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
1-(3-bromothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxy]-N-propylpropan-2-amine
CID 105139578
1-(2,5-dimethylphenyl)-N-propyl-4-thiophen-2-ylbutan-2-amine
CID 115860977
1-(3-bromothiophen-2-yl)-4-cyclopentyl-N-propylbutan-2-amine
CID 115848931
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471
1-(2,5-dimethylphenyl)-4-methyl-N-propylheptan-2-amine
CID 115845513

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine (CID 115849045) is 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine is CCCNC(Cc1cc(C)ccc1C)Cc1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine?
The InChIKey is DDCMRONQBNOXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNS/c1-4-8-20-16(12-18-17(19)7-9-21-18)11-15-10-13(2)5-6-14(15)3/h5-7,9-10,16,20H,4,8,11-12H2,1-3H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine?
1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine has a molecular weight of 366.37 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(2,5-dimethylphenyl)-N-propylpropan-2-amine is sourced from PubChem (CID 115849045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).