N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H16N2S — CID 2123623

IUPACN-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESc1csc(CNC2=NCCCCC2)c1
InChIInChI=1S/C11H16N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h4-5,8H,1-3,6-7,9H2,(H,12,13)
InChIKeyHFHXRTWJDLBYKJ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.81
Rot. Bonds2

About N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2123623) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2123623
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC NameN-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESc1csc(CNC2=NCCCCC2)c1
InChIInChI=1S/C11H16N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h4-5,8H,1-3,6-7,9H2,(H,12,13)
InChIKeyHFHXRTWJDLBYKJ-UHFFFAOYSA-N
XLogP2.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2123623) is N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is c1csc(CNC2=NCCCCC2)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HFHXRTWJDLBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-6-11(12-7-3-1)13-9-10-5-4-8-14-10/h4-5,8H,1-3,6-7,9H2,(H,12,13).
What are the key properties of N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 208.33 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2123623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).