N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

C13H19NOS — CID 115705629

IUPACN-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCOCCNC1CSCCc2ccccc21
InChIInChI=1S/C13H19NOS/c1-15-8-7-14-13-10-16-9-6-11-4-2-3-5-12(11)13/h2-5,13-14H,6-10H2,1H3
InChIKeyRKKAKNBBFUOERV-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.25
Rot. Bonds4

About N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine

N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (PubChem CID 115705629) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
PubChem CID115705629
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
SMILESCOCCNC1CSCCc2ccccc21
InChIInChI=1S/C13H19NOS/c1-15-8-7-14-13-10-16-9-6-11-4-2-3-5-12(11)13/h2-5,13-14H,6-10H2,1H3
InChIKeyRKKAKNBBFUOERV-UHFFFAOYSA-N
XLogP2.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The IUPAC name of N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine (CID 115705629) is N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine.
What is the SMILES notation for N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The canonical SMILES for N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is COCCNC1CSCCc2ccccc21.
What is the InChIKey of N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
The InChIKey is RKKAKNBBFUOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-15-8-7-14-13-10-16-9-6-11-4-2-3-5-12(11)13/h2-5,13-14H,6-10H2,1H3.
What are the key properties of N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine?
N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine has a molecular weight of 237.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine is sourced from PubChem (CID 115705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).