N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

C13H19NS — CID 43539202

IUPACN,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCNC1CCCSc2c(C)cc(C)cc21
InChIInChI=1S/C13H19NS/c1-9-7-10(2)13-11(8-9)12(14-3)5-4-6-15-13/h7-8,12,14H,4-6H2,1-3H3
InChIKeyCRNOXSHOGHOJMS-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.45
Rot. Bonds1

About N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (PubChem CID 43539202) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.

Molecular Properties

Compound NameN,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
PubChem CID43539202
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCNC1CCCSc2c(C)cc(C)cc21
InChIInChI=1S/C13H19NS/c1-9-7-10(2)13-11(8-9)12(14-3)5-4-6-15-13/h7-8,12,14H,4-6H2,1-3H3
InChIKeyCRNOXSHOGHOJMS-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The IUPAC name of N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (CID 43539202) is N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.
What is the SMILES notation for N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The canonical SMILES for N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is CNC1CCCSc2c(C)cc(C)cc21.
What is the InChIKey of N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The InChIKey is CRNOXSHOGHOJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-9-7-10(2)13-11(8-9)12(14-3)5-4-6-15-13/h7-8,12,14H,4-6H2,1-3H3.
What are the key properties of N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine has a molecular weight of 221.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,7,9-trimethyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is sourced from PubChem (CID 43539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).