1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine

C16H19BrClNOS — CID 105134904

IUPAC1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine
SMILESCCCNC(COc1ccc(Cl)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H19BrClNOS/c1-2-9-19-13(10-15-7-8-16(17)21-15)11-20-14-5-3-12(18)4-6-14/h3-8,13,19H,2,9-11H2,1H3
InChIKeySJOWNBMSMDRXKS-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.15
Rot. Bonds8

About 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine

1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine (PubChem CID 105134904) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine
PubChem CID105134904
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC Name1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine
SMILESCCCNC(COc1ccc(Cl)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H19BrClNOS/c1-2-9-19-13(10-15-7-8-16(17)21-15)11-20-14-5-3-12(18)4-6-14/h3-8,13,19H,2,9-11H2,1H3
InChIKeySJOWNBMSMDRXKS-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenoxy)-3-methoxy-N-propylpropan-2-amine
CID 105165730
1-(5-bromothiophen-2-yl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214960
1-(5-bromothiophen-2-yl)-4-methoxy-N-propylbutan-2-amine
CID 62604643
3-(5-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79089490
1-(5-bromothiophen-2-yl)-3-(1,3-dioxolan-2-yl)-N-propylpropan-2-amine
CID 103546567
1-(5-bromothiophen-2-yl)-4-methylsulfanyl-N-propylbutan-2-amine
CID 105134525
4-(5-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
CID 79092455
1-(5-bromothiophen-2-yl)-4,5,5-trimethyl-N-propylhexan-2-amine
CID 115841192
1-(5-bromothiophen-2-yl)-3-(4-fluorophenyl)-N-propylpropan-2-amine
CID 63412878
N-[2-(5-bromothiophen-2-yl)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62605837
1-(2-chlorophenyl)-3-phenoxy-N-propylpropan-2-amine
CID 63416575
N-[2-(5-bromothiophen-2-yl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522487

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine (CID 105134904) is 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine is CCCNC(COc1ccc(Cl)cc1)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine?
The InChIKey is SJOWNBMSMDRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-2-9-19-13(10-15-7-8-16(17)21-15)11-20-14-5-3-12(18)4-6-14/h3-8,13,19H,2,9-11H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine?
1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine has a molecular weight of 388.76 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-(4-chlorophenoxy)-N-propylpropan-2-amine is sourced from PubChem (CID 105134904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).