N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C13H19NS — CID 82887770

IUPACN-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSC(C)c2ccccc21
InChIInChI=1S/C13H19NS/c1-3-14-13-8-9-15-10(2)11-6-4-5-7-12(11)13/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyLZVBUVFILFTXPX-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.54
Rot. Bonds2

About N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82887770) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82887770
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCNC1CCSC(C)c2ccccc21
InChIInChI=1S/C13H19NS/c1-3-14-13-8-9-15-10(2)11-6-4-5-7-12(11)13/h4-7,10,13-14H,3,8-9H2,1-2H3
InChIKeyLZVBUVFILFTXPX-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82887770) is N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCNC1CCSC(C)c2ccccc21.
What is the InChIKey of N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is LZVBUVFILFTXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-3-14-13-8-9-15-10(2)11-6-4-5-7-12(11)13/h4-7,10,13-14H,3,8-9H2,1-2H3.
What are the key properties of N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 221.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82887770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).