2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine

C13H19Br2NS — CID 114457744

IUPAC2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNC(CC1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H19Br2NS/c14-10-8-12(17-13(10)15)11(16)7-9-5-3-1-2-4-6-9/h8-9,11H,1-7,16H2
InChIKeyPCXNGHRXKPQZKQ-UHFFFAOYSA-N
MW381.18 g/mol
LogP5.63
Rot. Bonds3

About 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine

2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine (PubChem CID 114457744) has the molecular formula C13H19Br2NS and a molecular weight of 381.18 g/mol. Its IUPAC name is 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine
PubChem CID114457744
Molecular FormulaC13H19Br2NS
Molecular Weight381.18 g/mol
Exact Mass378.96
IUPAC Name2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine
SMILESNC(CC1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H19Br2NS/c14-10-8-12(17-13(10)15)11(16)7-9-5-3-1-2-4-6-9/h8-9,11H,1-7,16H2
InChIKeyPCXNGHRXKPQZKQ-UHFFFAOYSA-N
XLogP5.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.18
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanamine
CID 80530689
(S)-cyclohexyl-(4,5-dibromothiophen-2-yl)methanamine;hydrochloride
CID 171235188
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine
CID 130055202
(1R)-1-(5-bromo-4-methylthiophen-2-yl)-2-cyclopropylethanamine;hydrochloride
CID 171203275
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020
2,3-dibromo-5-[bromo(cyclohexyl)methyl]thiophene
CID 80534412
1-(4-bromo-5-chlorothiophen-2-yl)-3-cyclohexylpropan-1-amine
CID 102828089
2-amino-2-(4,5-dibromothiophen-2-yl)ethanol
CID 103846013
(1S)-1-(4,5-dibromothiophen-2-yl)propan-1-amine
CID 82758330
(1S,2R)-1-cyclopropyl-2-(4,5-dibromothiophen-2-yl)ethane-1,2-diamine
CID 130826862
1-(3-bromo-2,6-difluorophenyl)-2-cycloheptylethanamine
CID 106944608
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 102827024

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine?
The IUPAC name of 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine (CID 114457744) is 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine?
The canonical SMILES for 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine is NC(CC1CCCCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine?
The InChIKey is PCXNGHRXKPQZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NS/c14-10-8-12(17-13(10)15)11(16)7-9-5-3-1-2-4-6-9/h8-9,11H,1-7,16H2.
What are the key properties of 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine?
2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine has a molecular weight of 381.18 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(4,5-dibromothiophen-2-yl)ethanamine is sourced from PubChem (CID 114457744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).