N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine

C12H18BrNS — CID 43431920

IUPACN-[(5-bromothiophen-3-yl)methyl]cycloheptanamine
SMILESBrc1cc(CNC2CCCCCC2)cs1
InChIInChI=1S/C12H18BrNS/c13-12-7-10(9-15-12)8-14-11-5-3-1-2-4-6-11/h7,9,11,14H,1-6,8H2
InChIKeyXQVIUFZJITYUBN-UHFFFAOYSA-N
MW288.25 g/mol
LogP4.32
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine

N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine (PubChem CID 43431920) has the molecular formula C12H18BrNS and a molecular weight of 288.25 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]cycloheptanamine
PubChem CID43431920
Molecular FormulaC12H18BrNS
Molecular Weight288.25 g/mol
Exact Mass287.03
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]cycloheptanamine
SMILESBrc1cc(CNC2CCCCCC2)cs1
InChIInChI=1S/C12H18BrNS/c13-12-7-10(9-15-12)8-14-11-5-3-1-2-4-6-11/h7,9,11,14H,1-6,8H2
InChIKeyXQVIUFZJITYUBN-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine (CID 43431920) is N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine is Brc1cc(CNC2CCCCCC2)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine?
The InChIKey is XQVIUFZJITYUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNS/c13-12-7-10(9-15-12)8-14-11-5-3-1-2-4-6-11/h7,9,11,14H,1-6,8H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine?
N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine has a molecular weight of 288.25 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]cycloheptanamine is sourced from PubChem (CID 43431920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).