5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

C11H14ClN — CID 67824491

IUPAC5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccccc2C(Cl)C1
InChIInChI=1S/C11H14ClN/c1-13-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-5,11H,6-8H2,1H3
InChIKeyIHFNISWWRZPGDU-UHFFFAOYSA-N
MW195.69 g/mol
LogP2.45
Rot. Bonds

About 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67824491) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67824491
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccccc2C(Cl)C1
InChIInChI=1S/C11H14ClN/c1-13-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-5,11H,6-8H2,1H3
InChIKeyIHFNISWWRZPGDU-UHFFFAOYSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 67824491) is 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2ccccc2C(Cl)C1.
What is the InChIKey of 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IHFNISWWRZPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-13-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-5,11H,6-8H2,1H3.
What are the key properties of 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine?
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 195.69 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67824491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).