N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine

C13H19BrClNS — CID 103163421

IUPACN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
SMILESCCCNC(CC1CCC1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H19BrClNS/c1-2-6-16-11(7-9-4-3-5-9)12-8-10(14)13(15)17-12/h8-9,11,16H,2-7H2,1H3
InChIKeyQXSUWXMTTILKJN-UHFFFAOYSA-N
MW336.73 g/mol
LogP5.39
Rot. Bonds6

About N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine

N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine (PubChem CID 103163421) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
PubChem CID103163421
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC NameN-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
SMILESCCCNC(CC1CCC1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C13H19BrClNS/c1-2-6-16-11(7-9-4-3-5-9)12-8-10(14)13(15)17-12/h8-9,11,16H,2-7H2,1H3
InChIKeyQXSUWXMTTILKJN-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.73
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102828614
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-cycloheptylethyl]propan-1-amine
CID 114457743
1-(4-bromo-5-chlorothiophen-2-yl)-3-methyl-N-propylbutan-1-amine
CID 102828697
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549
1-(4-bromo-5-chlorothiophen-2-yl)-3-cyclohexyl-N-ethylpropan-1-amine
CID 102828573
N-[1-(5-bromo-2-methylthiophen-3-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163193
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclohexyl-N-ethylethanamine
CID 102827632
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
3-bromo-2-chloro-5-(1-chloro-2-cycloheptylethyl)thiophene
CID 102836528
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine (CID 103163421) is N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine is CCCNC(CC1CCC1)c1cc(Br)c(Cl)s1.
What is the InChIKey of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine?
The InChIKey is QXSUWXMTTILKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c1-2-6-16-11(7-9-4-3-5-9)12-8-10(14)13(15)17-12/h8-9,11,16H,2-7H2,1H3.
What are the key properties of N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine?
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine has a molecular weight of 336.73 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine is sourced from PubChem (CID 103163421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).