N-(1-benzothiophen-2-ylmethyl)cycloheptanamine

C16H21NS — CID 63505104

IUPACN-(1-benzothiophen-2-ylmethyl)cycloheptanamine
SMILESc1ccc2sc(CNC3CCCCCC3)cc2c1
InChIInChI=1S/C16H21NS/c1-2-4-9-14(8-3-1)17-12-15-11-13-7-5-6-10-16(13)18-15/h5-7,10-11,14,17H,1-4,8-9,12H2
InChIKeyOPAYWZUDQVUMCN-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.71
Rot. Bonds3

About N-(1-benzothiophen-2-ylmethyl)cycloheptanamine

N-(1-benzothiophen-2-ylmethyl)cycloheptanamine (PubChem CID 63505104) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)cycloheptanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)cycloheptanamine
PubChem CID63505104
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC NameN-(1-benzothiophen-2-ylmethyl)cycloheptanamine
SMILESc1ccc2sc(CNC3CCCCCC3)cc2c1
InChIInChI=1S/C16H21NS/c1-2-4-9-14(8-3-1)17-12-15-11-13-7-5-6-10-16(13)18-15/h5-7,10-11,14,17H,1-4,8-9,12H2
InChIKeyOPAYWZUDQVUMCN-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)cycloheptanamine?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)cycloheptanamine (CID 63505104) is N-(1-benzothiophen-2-ylmethyl)cycloheptanamine.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)cycloheptanamine?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)cycloheptanamine is c1ccc2sc(CNC3CCCCCC3)cc2c1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)cycloheptanamine?
The InChIKey is OPAYWZUDQVUMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-2-4-9-14(8-3-1)17-12-15-11-13-7-5-6-10-16(13)18-15/h5-7,10-11,14,17H,1-4,8-9,12H2.
What are the key properties of N-(1-benzothiophen-2-ylmethyl)cycloheptanamine?
N-(1-benzothiophen-2-ylmethyl)cycloheptanamine has a molecular weight of 259.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)cycloheptanamine is sourced from PubChem (CID 63505104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).