(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine

C11H14BrNS — CID 82379033

IUPAC(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine
SMILESNCC1CCSc2c(Br)cccc2C1
InChIInChI=1S/C11H14BrNS/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,8H,4-7,13H2
InChIKeyPMCARAHKSKWINY-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.06
Rot. Bonds1

About (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine

(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine (PubChem CID 82379033) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine.

Molecular Properties

Compound Name(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine
PubChem CID82379033
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine
SMILESNCC1CCSc2c(Br)cccc2C1
InChIInChI=1S/C11H14BrNS/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,8H,4-7,13H2
InChIKeyPMCARAHKSKWINY-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine 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 (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine?
The IUPAC name of (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine (CID 82379033) is (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine.
What is the SMILES notation for (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine?
The canonical SMILES for (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine is NCC1CCSc2c(Br)cccc2C1.
What is the InChIKey of (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine?
The InChIKey is PMCARAHKSKWINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,8H,4-7,13H2.
What are the key properties of (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine?
(9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine has a molecular weight of 272.21 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromo-2,3,4,5-tetrahydro-1-benzothiepin-4-yl)methanamine is sourced from PubChem (CID 82379033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).